4-{[(4S,5R)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}benzoic acid

• ChemBase编号: 155765
• 分子式: C27H36O5S
• 平均质量: 472.63674
• 单一同位素质量: 472.22834525
• SMILES: CCCCC/C=C/C/C=C/C=C/C=C/[C@H]([C@H](CCCC(=O)O)O)Sc1ccc(cc1)C(=O)O
• Canonical SMILES: CCCCC/C=C/C/C=C/C=C/C=C/[C@H]([C@H](CCCC(=O)O)O)Sc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C27H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(28)15-14-17-26(29)30)33-23-20-18-22(19-21-23)27(31)32/h6-7,9-13,16,18-21,24-25,28H,2-5,8,14-15,17H2,1H3,(H,29,30)(H,31,32)/t24-,25+/m0/s1
• InChIKey: PKJINWOACFYDQN-LOSJGSFVSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4S,5R)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}benzoic acid
• IUPAC传统名: 4-{[(4S,5R)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}benzoic acid
• 别名: 6(R)-(4-Carboxyphenylthio)-5(S)-hydroxy-7(E),9(E),11(E),14(Z)-eicosatetraenoic acid; Bay u9773

登记号

• CAS号: 134733-55-4
• MDL号: MFCD00898723
• PubChem SID: 24892151; 162249903
• PubChem CID: 71312218

理论计算性质

• Acid pKa: 3.795969
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.1276326
• LogD (pH = 7.4): 0.75481695
• Log P: 6.7735696
• 摩尔折射率: 140.8182 cm^3
• 极化性: 52.692802 Å^3
• 极化表面积: 94.83 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: >25 mg/mL; ethanol: >25 mg/mL
• 外观: white oil

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: -70°C

产品相关信息

• 纯度: ≥98% (HPLC)
• 运输包装: dry ice
• Empirical Formula (Hill Notation): C27H36O5S

详细说明

Sigma Aldrich - B9680

Biochem/physiol Actions
Subtype-selective cysteinyl-leukotriene (Cys-Lt) antagonist.