sodium 3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoate hydrate

• ChemBase编号: 153747
• 分子式: C27H35ClNNaO3S
• 平均质量: 512.07947
• 单一同位素质量: 511.19238695
• SMILES: CC(C)c1ccc2c(c1)c(c(n2Cc1ccc(cc1)Cl)CC(C)(C)C(=O)[O-])SC(C)(C)C.O.[Na+]
• Canonical SMILES: Clc1ccc(cc1)Cn1c2ccc(cc2c(c1CC(C(=O)[O-])(C)C)SC(C)(C)C)C(C)C.O.[Na+]
• InChI: InChI=1S/C27H34ClNO2S.Na.H2O/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18;;/h8-14,17H,15-16H2,1-7H3,(H,30,31);;1H2/q;+1;/p-1
• InChIKey: APMAGPLTTCSTMM-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoate hydrate
• IUPAC传统名: sodium 3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-isopropylindol-2-yl]-2,2-dimethylpropanoate hydrate
• 别名: 3-[3-tert-Butylthio-1-(4-chlorobenzyl)-5-isopropyl-1H-indol-2-yl]-2,2-dimethylpropionic acid, sodium salt hydrate; MK-886 sodium salt hydrate

登记号

• CAS号: 118427-55-7(anhydrous)
• MDL号: MFCD11045945
• PubChem SID: 24278612; 162247886
• PubChem CID: 23702961

理论计算性质

• Acid pKa: 4.4319897
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.083321
• LogD (pH = 7.4): 5.3223276
• Log P: 8.185465
• 摩尔折射率: 148.2142 cm^3
• 极化性: 54.23722 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble32 mg/mL; H2O: insoluble
• 外观: white

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: >98% (HPLC)
• Empirical Formula (Hill Notation): C27H33NO2ClSNa · xH2O

详细说明

Sigma Aldrich - M2692

Biochem/physiol Actions
Potent and specific inhibitor of leukotriene biosynthesis.