115962-35-1

• 常用中文名：BOC-D-1,2,3,4-四氢异喹啉-3-羧酸
• 常用英文名：boc-d-tic-oh
• CAS号：115962-35-1
• 分子式：C₁₅H₁₉NO₄
• 分子量：277.316
• 相关类别： 生物化工 氨基酸及其衍生物 BOC-氨基酸
• 发布时间：2018-12-17 16:16:15
• 更新时间：2024-01-02 15:29:28
• 下载msds

名称

• 中文名: BOC-D-1,2,3,4-四氢异喹啉-3-羧酸
• 英文名: Boc-(R)-1,2,3,4-tetrahydroisoquino-line-3-carboxylic acid
• 中文别名: (R)-N-Boc-1,2,3,4-四氢异喹啉-3-羧酸; (R)-N-BOC-1,2,3,4-四氢异喹啉-3-羧酸; (R)-N-叔丁氧羰基-1,2,3,4-四氢异喹啉-3-羧酸
• 英文别名: (3S)-2-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; Boc-D-Tic-OH; (S)-2-Boc-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; 2,3(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-, 2-(1,1-dimethylethyl) ester, (3R)-; (3S)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid; 2,3(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-, 2-(1,1-dimethylethyl) ester, (3S)-; (R)-N-Boc-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; (3R)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid; (R)-2-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; (3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid; (3R)-N-Boc-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid; MFCD00143818; (3R)-2-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

物化性质

• 密度: 1.2±0.1 g/cm3
• 沸点: 437.6±45.0 °C at 760 mmHg
• 熔点: 122-123℃
• 分子式: C₁₅H₁₉NO₄
• 分子量: 277.316
• 闪点: 218.5±28.7 °C
• 精确质量: 277.131409
• PSA: 66.84000
• LogP: 2.40
• 外观性状: 白色至淡米色粉末
• 蒸汽压: 0.0±1.1 mmHg at 25°C
• 折射率: 1.556
• 储存条件:

  密封、在 0-6 ºC下保存

• 分子结构:

  1、摩尔折射率：72.91

  2、摩尔体积（cm³/mol）：226.7

  3、等张比容（90.2K）：601.2

  4、表面张力（dyne/cm）：49.4

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：28.9

  7、单一同位素质量：277.131408 Da

  8、标称质量：277 Da

  9、平均质量：277.3157 Da

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：2.9

  2、 氢键供体数量：0

  3、 氢键受体数量：4

  4、 可旋转化学键数量：2

  5、 互变异构体数量：

  6、 拓扑分子极性表面积（TPSA）：69.7

  7、 重原子数量：20

  8、 表面电荷：-1

  9、 复杂度：382

  10、同位素原子数量：0

  11、确定原子立构中心数量：1

  12、不确定原子立构中心数量：0

  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：白色至米色粉末

  2. 密度（g/mL,20℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：未确定

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,KPa）：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（Pa,20ºC）：未确定

  12. 饱和蒸气压（KPa,20ºC）：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：未确定

MSDS

Material Safety Data Sheet Section1. Identification of the substance Product Name: Boc-d-tic-oh Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. H315:Causes skin irritation H319:Causes serious eye irritation H335:May cause respiratory irritation P261:Avoid breathing dust/fume/gas/mist/vapours/spray P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present and easy to do – continue rinsing Section3. Composition/information on ingredients. Ingredient name:Boc-d-tic-oh CAS number:115962-35-1 Section4. First aid measures Skin contact:Immediately wash skin with copious amounts of water for at least 15 minutes while removing contaminated clothing and shoes. If irritation persists, seek medical attention. Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate Eye contact: flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical attention. Inhalation:Remove to fresh air. In severe cases or if symptoms persist, seek medical attention. Ingestion:Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention. Section5. Fire fighting measures In the event of a fire involving this material, alone or in combination with other materials, use dry powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus should be worn. Section6. Accidental release measures Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national standards. Respiratory precaution:Wear approved mask/respirator Hand precaution:Wear suitable gloves/gauntlets Skin protection:Wear suitable protective clothing Eye protection:Wear suitable eye protection Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container for disposal. See section 12. Environmental precautions: Do not allow material to enter drains or water courses. Section7. Handling and storage Handling:This product should be handled only by, or under the close supervision of, those properly qualified in the handling and use of potentially hazardous chemicals, who should take into account the fire, health and chemical hazard data given on this sheet. Storage:Store in closed vessels. Section8. Exposure Controls / Personal protection Engineering Controls: Use only in a chemical fume hood. Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles. General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse. Section9. Physical and chemical properties Appearance:Not specified No data Boiling point: Melting point:No data Flash point:No data Density:No data Molecular formula: C15H19NO4 Molecular weight: 277.3 Section10. Stability and reactivity Conditions to avoid: Heat, flames and sparks. Materials to avoid: Oxidizing agents. Possible hazardous combustion products: Carbon monoxide, nitrogen oxides. Section11. Toxicological information No data. Section12. Ecological information No data. Section13. Disposal consideration Arrange disposal as special waste, by licensed disposal company, in consultation with local waste disposal authority, in accordance with national and regional regulations. Section14. Transportation information Non-harzardous for air and ground transportation. Section15. Regulatory information No chemicals in this material are subject to the reporting requirements of SARA Title III, Section 302, or have known CAS numbers that exceed the threshold reporting levels established by SARA Title III, Section 313. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H315-H319-H335
• 警示性声明: P261-P305 + P351 + P338
• 个人防护装备: dust mask type N95 (US);Eyeshields;Gloves
• 危害码 (欧洲): Xi
• 风险声明 (欧洲): 36/37/38
• 安全声明 (欧洲): 26
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 3
• 海关编码: 2933499090

合成路线

24424-99-5 74163-81-8 ~99% 115962-35-1

文献：Charton, Julie; Gassiot, Amaury Cazenave; Melnyk, Patricia; Girault-Mizzi, Sophie; Sergheraert, Christian Tetrahedron Letters, 2004 , vol. 45, # 38 p. 7081 - 7085

1070-19-5 74163-81-8 ~77% 115962-35-1

文献：Liu, Jiawang; Cui, Guohui; Zhao, Ming; Cui, Chunying; Ju, Jingfang; Peng, Shiqi Bioorganic and Medicinal Chemistry, 2007 , vol. 15, # 24 p. 7773 - 7788

24424-99-5 77497-95-1 ~% 115962-35-1

文献：Journal of Medicinal Chemistry, , vol. 45, # 4 p. 919 - 929

63-91-2 ~% 115962-35-1

文献：Bioorganic and Medicinal Chemistry, , vol. 19, # 2 p. 871 - 882

1009-67-2 ~% 115962-35-1

文献：Chinese Chemical Letters, , vol. 23, # 3 p. 297 - 300

上下游产品

上游产品  6
24424-99-5 74163-81-8 1070-19-5 77497-95-1
63-91-2 1009-67-2
下游产品  3
145525-27-5 103733-30-8 134732-98-2

海关

海关编码	2933499090
中文概述	2933499090. 其他含喹琳或异喹啉环系的化合物〔但未进一步稠合的〕. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素	品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
Summary	2933499090. other compounds containing in the structure a quinoline or isoquinoline ring-system (whether or not hydrogenated), not further fused. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%