67-97-0

• 常用中文名：维生素D3
• 常用英文名：Vitamin D3
• CAS号：67-97-0
• 分子式：C₂₇H₄₄O
• 分子量：384.638
• 相关类别： 原料药 维生素类与矿物质类药 维生素AD类药
• 发布时间：2018-02-03 08:00:00
• 更新时间：2024-01-02 20:29:37
• Cholecalciferol(Vitamin D3)是维生素D的天然存在形式,代谢激活后能诱导细胞分化和癌细胞增殖。

名称

• 中文名: 维生素 D3
• 英文名: calciol
• 中文别名: 胆钙化醇; 9,10-开环胆甾-5,7,10(19)-三烯-3beta-醇; 活化7-去氢胆固醇; 维生素D3
• 英文别名: Oxarol; Vitamin D3; Ebivit; Cholecalciferolum; (3S,5Z,7E)-9,10-Secocholesta-5,7,10-trien-3-ol; (1S,3Z)-3-[(2E)-2-{(1R,3aS,7aR)-1-[(1R)-1,5-Dimethylhexyl]-7a-methyloctahydro-4H-inden-4-yliden}ethyliden]-4-methylidencyclohexanol; Cyclohexanol, 3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1S,3Z)-; Micro-Dee; (5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-trien-3-ol; Deparal; FeraCol; MFCD00078131; 9,10-secocholesta-5,7,10-trien-3-ol, (3S,5Z,7E)-; Prezios; cholecalciferol; (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylenecyclohexanol; UNII-1C6V77QF41; Vi-De3; MC 1275; Granuvit D3; Devaron; (3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol; cyclohexanol, 3-[(2E)-2-[(1R,3aS,7aR)-1-(1,5-dimethylhexyl)octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1S,3Z)-; rampage; vitamin D3 powder; D3-Vicotrat; NEO Dohyfral D3; (1S,3Z)-3-[(2E)-2-{(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexanol; Vigantol; EINECS 200-673-2; 9,10-Secocholesta-5,7,10(19)-trien-3-ol, (3β,5Z,7E)-; (1S,3Z)-4-Methylene-3-[(2E)-2-{(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-2-heptanyl]octahydro-4H-inden-4-ylidene}ethylidene]cyclohexanol; colecalciferol; Videkhol; (3β,Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol; [3H]-Vitamin D3; 9,10-Secocholesta-5,7,10(19)-trien-3b-ol; calciol; Provitina; VITAMIN D

物化性质

• 密度: 1.0±0.1 g/cm3
• 沸点: 496.4±24.0 °C at 760 mmHg
• 熔点: 83-86 °C(lit.)
• 分子式: C₂₇H₄₄O
• 分子量: 384.638
• 闪点: 214.2±15.1 °C
• 精确质量: 384.339203
• PSA: 20.23000
• LogP: 9.72
• 外观性状: 结晶
• 蒸汽压: 0.0±2.9 mmHg at 25°C
• 折射率: 1.523
• 储存条件:

  3本品应密封于阴凉干燥处避光保存。

• 稳定性:

  无色结晶。在潮湿空气中几天就氧化失活，纯结晶在棕色真空安瓿中冰箱相存放一年后仅有极微量变质。通常维生素D3比维生素D2稳定。D3存在于人和大多数动物组织中，在鱼肝油、肝、鱼子、乳汁、奶油和蛋黄等食物中含D3量丰富。人体皮肤内含有维生素D3的前体7-脱氢胆固醇，经日光或紫外线照射，可转变为D3，故多晒太阳可防止维生素D缺乏。

• 分子结构:

  1、 摩尔折射率：80.73

  2、 摩尔体积（cm³/mol）：186.5

  3、 等张比容（90.2K）：594.5

  4、 表面张力（dyne/cm）：103.2

  5、 极化率（10^-24cm³）：32

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：7.5

  2、 氢键供体数量：1

  3、 氢键受体数量：1

  4、 可旋转化学键数量：6

  5、 拓扑分子极性表面积（TPSA）：20.2

  6、 重原子数量：28

  7、 表面电荷：0

  8、 复杂度：610

  9、 同位素原子数量：0

  10、 确定原子立构中心数量：5

  11、 不确定原子立构中心数量：0

  12、 确定化学键立构中心数量：0

  13、 不确定化学键立构中心数量：2

  14、 共价键单元数量：1

• 更多:

  1. 性状：白色柱状结晶或结晶性粉末，无臭无味，耐热性好，但对光不稳定，在空气中易氧化

  2. 密度（g/mL,25/4℃）：不确定

  3. 相对蒸汽密度（g/mL,空气=1）：不确定

  4. 熔点（ºC）：84-85

  5. 沸点（ºC,常压）：不确定

  6. 沸点（ºC, 5.2kPa）：不确定

  7. 折射率：不确定

  8. 闪点（ºC）：不确定

  9. 比旋光度（º）：105 º (c=0.8, EtOH 25 ºC)

  10. 自燃点或引燃温度（ºC）：不确定

  11. 蒸气压（kPa,25ºC）：不确定

  12. 饱和蒸气压（kPa,60ºC）：不确定

  13. 燃烧热（KJ/mol）：不确定

  14. 临界温度（ºC）：不确定

  15. 临界压力（KPa）：不确定

  16. 油水（辛醇/水）分配系数的对数值：不确定

  17. 爆炸上限（%,V/V）：不确定

  18. 爆炸下限（%,V/V）：不确定

  19. 溶解性：溶于醇、醚、丙酮、氯仿及植物油，不溶于水(<0.1 g/L，20 ºC)

生物活性

• 描述: Cholecalciferol(Vitamin D3)是维生素D的天然存在形式,代谢激活后能诱导细胞分化和癌细胞增殖。
• 相关类别:
  信号通路 >> 维生素 D 相关 >> VD/VDR
  研究领域 >> 癌症
  天然产物 >> 其他
• 靶点:

  Human Endogenous Metabolite

• 参考文献:

  [1]. Leibowitz SB, Kantoff PW. Differentiating agents and the treatment of prostate cancer: Vitamin D3 and peroxisome proliferator-activated receptor gamma ligands. Semin Oncol. 2003 Oct;30(5):698-708.

  [2]. Di Rosa M, Malaguarnera M, Nicoletti F, Malaguarnera L. Vitamin D3: a helpful immuno-modulator. Immunology. 2011 Oct;134(2):123-39. doi: 10.1111/j.1365-2567.2011.03482.x.

  [3]. Krishnan AV, Feldman D. Mechanisms of the anti-cancer and anti-inflammatory actions of vitamin D. Annu Rev Pharmacol Toxicol. 2011;51:311-36. doi: 10.1146/annurev-pharmtox-010510-100611.

  [4]. Nigwekar SU, Bhan I, Thadhani R. Ergocalciferol and cholecalciferol in CKD. Am J Kidney Dis. 2012 Jul;60(1):139-56. doi: 10.1053/j.ajkd.2011.12.035.

MSDS

Name: Vitamin d3 crystalline 99+% Material Safety Data Sheet Synonym: Cholecalciferol; 9,10-Secocholesta-5,7,10(19)-trien-33-o CAS: 67-97-0 Section 1 - Chemical Product MSDS Name:Vitamin d3 crystalline 99+% Material Safety Data Sheet Synonym:Cholecalciferol; 9,10-Secocholesta-5,7,10(19)-trien-33-o Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 67-97-0 Vitamin D3 99 200-673-2 Hazard Symbols: T Risk Phrases: 25 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Toxic if swallowed.Light sensitive. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. Ingestion: May be fatal if swallowed. May cause irritation of the digestive tract. May cause kidney damage. May cause cardiac disturbances. Ingestion may lead to mental retardation. Inhalation: May cause respiratory tract irritation. Chronic: Chronic ingestion may cause effects similar to those of acute ingestion. Section 4 - FIRST AID MEASURES Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid. Skin: Get medical aid if irritation develops or persists. Flush skin with plenty of soap and water. Ingestion: If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid. Inhalation: Remove from exposure and move to fresh air immediately. Get medical aid if cough or other symptoms appear. Notes to Physician: Section 5 - FIRE FIGHTING MEASURES General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Extinguishing Media: In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Do not ingest or inhale. Storage: Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from light and air. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Use adequate general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits. Exposure Limits CAS# 67-97-0: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Solid Color: white Odor: none reported pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 84-85C Autoignition Temperature: Not available. Flash Point: Not available. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Insoluble. Specific Gravity/Density: Molecular Formula: C27H44O Molecular Weight: 384.64 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, light, dust generation, exposure to air. Incompatibilities with Other Materials: Strong oxidizing agents - acid chlorides - acid anhydrides. Hazardous Decomposition Products: Carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 67-97-0: VS2900000 LD50/LC50: CAS# 67-97-0: Oral, mouse: LD50 = 42500 ug/kg; Oral, rat: LD50 = 42 mg/kg. Carcinogenicity: Vitamin D3 - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. Section 12 - ECOLOGICAL INFORMATION Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.* Hazard Class: 6.1 UN Number: 2811 Packing Group: II IMO Shipping Name: TOXIC SOLID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2811 Packing Group: II RID/ADR Shipping Name: TOXIC SOLID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2811 Packing group: II Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: T Risk Phrases: R 25 Toxic if swallowed. Safety Phrases: S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 67-97-0: 1 Canada CAS# 67-97-0 is listed on Canada's DSL List. CAS# 67-97-0 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 67-97-0 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

毒理学数据: 急性毒性：婴儿口经LDLo：39 mg/kg/34W-I；大鼠口经LD50：42 mg/kg； 小鼠口经LD50：42500 ug/kg；小鼠腹腔LD50：136 mg/kg；狗口经LD50：80 mg/kg； 繁殖：大鼠皮下注射TDLo：90 mg/kgSEX/DURATION : female 12-20 day(s) after conception； CHEMICAL IDENTIFICATION RTECS NUMBER : VS2900000 CHEMICAL NAME : 9,10-Secocholesta-5,7,10(19)-trien-3-beta-ol CAS REGISTRY NUMBER : 67-97-0 LAST UPDATED : 199701 DATA ITEMS CITED : 9 MOLECULAR FORMULA : C27-H44-O MOLECULAR WEIGHT : 384.71 WISWESSER LINE NOTATION : L56 FYTJ A1 BY1&3Y1&1 FU2U- BL6YYTJ AU1 DQ HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Human - infant DOSE/DURATION : 39 mg/kg/34W-I TOXIC EFFECTS : Behavioral - anorexia (human) Behavioral - irritability Gastrointestinal - decreased motility or constipation REFERENCE : BMJOAE British Medical Journal. (British Medical Assoc., BMA House, Tavistock Sq., London WC1H 9JR, UK) V.1- 1857- Volume(issue)/page/year: 295,1173,1987 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 42 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 43,125,1978 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 42500 ug/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : DEVEAA Defense des Vegetaux. (Federation Nationale des Groupements de Protection des Cultures, 149, rue de Bercy, 75595 Paris Cedex, 12, France) V.1- 1947- Volume(issue)/page/year: 43(255-256),14,1989 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 136 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : VHTODE Veterinary and Human Toxicology. (American College of Veterinary and Comparative Toxicology, Publication Office, Comparative Toxicology, Manhattan, KS 66506) V.19- 1977- Volume(issue)/page/year: 31,105,1989 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Mammal - dog DOSE/DURATION : 80 mg/kg TOXIC EFFECTS : Behavioral - somnolence (general depressed activity) Behavioral - changes in motor activity (specific assay) Gastrointestinal - other changes REFERENCE : JAVMA4 Journal of the American Veterinary Medical Association. (American Veterinary Medical Assoc., 930 N. Meacham Rd., Schaumburg, IL 60196) V.48- 1915- Volume(issue)/page/year: 193,211,1988 ** REPRODUCTIVE DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Subcutaneous DOSE : 90 mg/kg SEX/DURATION : female 12-20 day(s) after conception TOXIC EFFECTS : Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) REFERENCE : FOMOAJ Folia Morphologica (Warsaw). (Panstwowy Zaklad Wydawnictw Lekarskich, ul. Dluga 38-40, 00 238 Warsaw, Poland) V.1- 1929- Volume(issue)/page/year: 29,333,1970 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 80574 No. of Facilities: 179 (estimated) No. of Industries: 4 No. of Occupations: 18 No. of Employees: 6614 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 80574 No. of Facilities: 2284 (estimated) No. of Industries: 12 No. of Occupations: 36 No. of Employees: 85071 (estimated) No. of Female Employees: 59178 (estimated)

安全

• 符号: GHS06, GHS08
• 信号词: Danger
• 危害声明: H301 + H311-H330-H372
• 警示性声明: P260-P280-P284-P301 + P310-P310
• 个人防护装备: Eyeshields;Faceshields;Gloves;type P2 (EN 143) respirator cartridges
• 危害码 (欧洲): T+:Verytoxic;
• 风险声明 (欧洲): R24/25;R26;R48/25
• 安全声明 (欧洲): S28-S36/37-S45-S28A
• 危险品运输编码: UN 2811 6.1/PG 2
• WGK德国: 2
• RTECS号: VS2900000
• 包装等级: II
• 危险类别: 6.1
• 海关编码: 2936240000

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制备

1.将7-脱氢胆固醇溶于乙醇，用紫外光照射开环，反应液浓缩、冷冻、过滤，滤液通氮减压浓缩至干，得粗维生素D3液。再经精制而得维生素D3。
2.从植物油或酵母中提取人体不能吸收的7-脱氢胆固醇，溶于氯仿或环己烷，用紫外线照射转化成维生素

D3
3.将7-脱氢胆固醇溶于乙醇，用紫外光照射开环，反应液浓缩、冷冻、过滤，滤液通氮减压浓缩至干，得粗维生素Ｄ３，再经精制即可。

海关

海关编码	2936240000