479-18-5

• 常用中文名：二羟丙茶碱
• 常用英文名：Diprophylline
• CAS号：479-18-5
• 分子式：C₁₀H₁₄N₄O₄
• 分子量：254.243
• 相关类别： 原料药 呼吸系统用药 平喘药
• 发布时间：2018-08-04 17:54:48
• 更新时间：2024-01-02 10:00:59
• Dyphylline是腺苷受体拮抗剂和PDE抑制剂。

名称

• 中文名: 二羟丙茶碱
• 英文名: dyphylline
• 中文别名: 7-(2,3-二羟丙基)茶碱; 7-(2,3-二羟丙基)茶碱; 7-(2,3-二羟基丙基)茶碱; 喘定; 丙羟茶碱、甘油茶碱; 喘定、甘油茶碱; 1,3-二甲基-7-(2,3-二羟基丙基)-3,7-二氢-1H-嘌呤-2,6-二酮; 二羥丙茶碱
• 英文别名: EINECS 207-526-1; Neutraphylline; COR-theophylline; Neutrafil; Teofen; Circain; Dyflex; Neostenovasan; Propyphyllin; Circair; 7-(2,3-Dihydroxypropyl)-1,3-dimethylxanthine; 7-(2,3-Dihydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione; Theophylline, 7- (2,3-dihydroxypropyl)-; Coronal; dilor; Hyphylline; tesfen; Diphylline; Airet; (1,2-Dihydroxy-3-propyl)theophylline; Lufyllin; Solufilin; Solufyllin; diprophylline; Asthmolysin; 7-(2,3-Dihydroxypropyl)theophylline,Dyphylline; 7-(β,γ-Dihydroxypropyl)theophylline; MFCD00005759; Neufil; Coronarin; Theal; Aristophyllin; Thefylan; Dyphylline; Astmamasit; 7-(b,g-Dihydroxypropyl)theophylline; 7-(2,3-Dihydroxypropyl)theophylline; 1H-Purine-2,6-dione, 7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-; 7-(2,3-dihydroxyprop-1-yl)theophylline

物化性质

• 密度: 1.6±0.1 g/cm3
• 沸点: 589.6±60.0 °C at 760 mmHg
• 熔点: 161-162 °C(lit.)
• 分子式: C₁₀H₁₄N₄O₄
• 分子量: 254.243
• 闪点: 310.4±32.9 °C
• 精确质量: 254.101501
• PSA: 102.28000
• LogP: -1.10
• 外观性状: 白色粉末
• 蒸汽压: 0.0±1.7 mmHg at 25°C
• 折射率: 1.689
• 储存条件:

  密封保存，放置于通风、干燥地方，避免于其他氧化物接触。

• 稳定性:

  按规格使用和贮存，不会发生分解，避免与氧化物接触

• 水溶解性: 33 g/100 mL (25 ºC)
• 分子结构:

  1、 摩尔折射率：61.49

  2、 摩尔体积（m³/mol）：161.1

  3、 等张比容（90.2K）：460.6

  4、 表面张力（dyne/cm）：66.8

  5、 极化率（10 ^-24cm ³）：24.37

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:2

  3.氢键受体数量:5

  4.可旋转化学键数量:3

  5.互变异构体数量:无

  6.拓扑分子极性表面积98.9

  7.重原子数量:18

  8.表面电荷:0

  9.复杂度:364

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:1

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  1. 性状：白色结晶性粉末

  2. 密度（g/ m³,25/4℃）：未确定

  3. 相对蒸汽密度（g/cm³,空气=1）：未确定

  4. 熔点（ºC）：159-163.5

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：未确定

  8. 闪点（ºC）：未确定

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（kPa,25ºC）：未确定

  12. 饱和蒸气压（kPa,60ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：易溶于水

生物活性

• 描述: Dyphylline是腺苷受体拮抗剂和PDE抑制剂。
• 相关类别:
  信号通路 >> G 蛋白偶联受体/G 蛋白 >> 腺苷受体
  信号通路 >> 代谢酶/蛋白酶 >> 磷酸二酯酶(PDE)
  研究领域 >> 感染
• 参考文献:

  [1]. Schwabe U, et al. Xanthine derivatives as antagonists at A1 and A2 adenosine receptors. Naunyn Schmiedebergs Arch Pharmacol. 1985 Sep;330(3):212-21.

  [2]. Iancu L, et al. Trials with xanthine derivatives in systemic treatment of psoriasis. Dermatologica. 1979;159(1):55-61.

MSDS

Name: 7-(2 3-Dihydroxypropyl)theophylline 99% Material Safety Data Sheet Synonym: Dyphylline; Dihydroxypropyl Theopylin CAS: 479-18-5 Section 1 - Chemical Product MSDS Name:7-(2 3-Dihydroxypropyl)theophylline 99% Material Safety Data Sheet Synonym:Dyphylline; Dihydroxypropyl Theopylin Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 479-18-5 7-(2,3-Dihydroxypropyl)theophylline 99 207-526-1 Hazard Symbols: XN Risk Phrases: 22 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful if swallowed.The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. Ingestion: May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. Inhalation: May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Chronic: No information found. Section 4 - FIRST AID MEASURES Eyes: 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. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Ingestion: Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Inhalation: Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Extinguishing Media: Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Storage: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 479-18-5: 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: A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Powder Color: white Odor: None reported. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 161.00 - 162.00 deg C Autoignition Temperature: Not applicable. Flash Point: Not applicable. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: 1g/3ml (25 c) Specific Gravity/Density: Molecular Formula: C10H14N4O4 Molecular Weight: 254.24 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, dust generation, excess heat, strong oxidants. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 479-18-5: XH5100000 LD50/LC50: CAS# 479-18-5: Oral, mouse: LD50 = 1954 mg/kg. Carcinogenicity: 7-(2,3-Dihydroxypropyl)theophylline - 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 Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: XN Risk Phrases: R 22 Harmful if swallowed. Safety Phrases: S 28A After contact with skin, wash immediately with plenty of water. S 37 Wear suitable gloves. S 45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). WGK (Water Danger/Protection) CAS# 479-18-5: 1 Canada CAS# 479-18-5 is listed on Canada's NDSL List. CAS# 479-18-5 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 479-18-5 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：大鼠经口LD：>400mg/kg，除致死剂量外无详细说明； 大鼠经皮下LD50：1253mg/kg，除致死剂量外无详细说明； 大鼠经静脉LD50：860mg/kg，除致死剂量外无详细说明； 小鼠经口LD50：1954mg/kg，除致死剂量外无详细说明； 小鼠经腹腔LD50：195mg/kg，除致死剂量外无详细说明； 小鼠经皮下LD50：1052mg/kg，除致死剂量外无详细说明； 小鼠经静脉LD50：1080mg/kg，除致死剂量外无详细说明。 生态学数据: 该物质对环境可能有危害，对水体应给予特别注意。 CHEMICAL IDENTIFICATION RTECS NUMBER : XH5100000 CHEMICAL NAME : Theophylline, 7-(2,3-dihydroxypropyl)- CAS REGISTRY NUMBER : 479-18-5 BEILSTEIN REFERENCE NO. : 0284563 LAST UPDATED : 199701 DATA ITEMS CITED : 10 MOLECULAR FORMULA : C10-H14-N4-O4 MOLECULAR WEIGHT : 254.28 WISWESSER LINE NOTATION : T56 BN DN FNVNVJ B1YQ1Q F1 H1 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD - Lethal dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : >400 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 35,266,1946 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 1253 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : AEPPAE Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. (Berlin, Ger.) V.110-253, 1925-66. For publisher information, see NSAPCC. Volume(issue)/page/year: 230,194,1957 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 860 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : AEPPAE Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. (Berlin, Ger.) V.110-253, 1925-66. For publisher information, see NSAPCC. Volume(issue)/page/year: 230,194,1957 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 1954 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 116,343,1956 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 195 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : STRAAA Strahlentherapie. (Urban & Schwarzenberg, Postfach 202440, D-8000 Munich 2, Fed. Rep. Ger.) V.1- 1912- Volume(issue)/page/year: 127,245,1965 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 1052 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 6,601,1956 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 1080 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : RPOBAR Research Progress in Organic-Biological and Medicinal Chemistry. (New York, NY) V.1-3, 1964-72. Discontinued. Volume(issue)/page/year: 2,288,1970 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 80405 No. of Facilities: 68 (estimated) No. of Industries: 1 No. of Occupations: 6 No. of Employees: 2770 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 80405 No. of Facilities: 38 (estimated) No. of Industries: 1 No. of Occupations: 2 No. of Employees: 795 (estimated) No. of Female Employees: 486 (estimated)

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H302
• 警示性声明: P301 + P312 + P330
• 个人防护装备: dust mask type N95 (US);Eyeshields;Gloves
• 危害码 (欧洲): Xn:Harmful
• 风险声明 (欧洲): R22
• 安全声明 (欧洲): S36
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 3
• RTECS号: XH5100000
• 海关编码: 2939590000

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制备

由茶碱钠盐与一氯丙二醇经缩合而得。

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