methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraen-1-yl]oxiran-2-yl]butanoate

• ChemBase编号: 131101
• 分子式: C21H32O3
• 平均质量: 332.47698
• 单一同位素质量: 332.23514488
• SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)OC
• Canonical SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)OC
• InChI: InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h7-8,10-14,16,19-20H,3-6,9,15,17-18H2,1-2H3/b8-7-,11-10-,13-12+,16-14+/t19-,20-/m0/s1
• InChIKey: WTKAVFHPLJFCMZ-NIBLXIPLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraen-1-yl]oxiran-2-yl]butanoate
• IUPAC传统名: methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraen-1-yl]oxiran-2-yl]butanoate
• 别名: (-)-Leukotriene A4 methyl ester

登记号

• CAS号: 73466-12-3
• MDL号: MFCD00065847
• PubChem SID: 24896396; 162225379
• PubChem CID: 6478221

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.5890536
• LogD (pH = 7.4): 5.5890536
• Log P: 5.5890536
• 摩尔折射率: 104.09 cm^3
• 极化性: 39.183872 Å^3
• 极化表面积: 38.83 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: triethylamine:hexane solution

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• 保存温度: -20°C

产品相关信息

• 纯度: ~98%
• 运输包装: dry ice

详细说明

Sigma Aldrich - L5140

Biochem/physiol Actions
Precursor of leukotriene C4.
Caution
Free acid is unstable; hydrolysis is not recommended.
包装
Packaged under argon
Physical form
Solution in triethylamine: hexane (2:98)