2-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]acetic acid

• ChemBase编号: 102940
• 分子式: C17H18Cl2O4
• 平均质量: 357.22842
• 单一同位素质量: 356.05821442
• SMILES: CC1(Cc2c(c(Cl)c(Cl)c(OCC(=O)O)c2)C1=O)C1CCCC1
• Canonical SMILES: OC(=O)COc1cc2CC(C(=O)c2c(c1Cl)Cl)(C)C1CCCC1
• InChI: InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)
• InChIKey: RNOJGTHBMJBOSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]acetic acid
• IUPAC传统名: [(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]acetic acid
• 别名: Indanyloxyacetic acid 94; R(+)-Methylindazone; R(+)-[(6,7-Dichloro-2-cyclopentyl-2,3-dihydro-2-methyl-1-oxo-1H-inden-5-yl)-oxy]acetic acid; R(+)-IAA-94

登记号

• CAS号: 54197-31-8
• PubChem SID: 162089374
• PubChem CID: 3667

理论计算性质

• Acid pKa: 3.0556245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2093337
• LogD (pH = 7.4): 1.1533524
• Log P: 4.6209574
• 摩尔折射率: 87.508 cm^3
• 极化性: 34.27812 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%

详细说明

MP Biomedicals - 02119138

Purity: 98%
Potent inhibitor of skeletal muscle and epithelial chloride channels.