5-methyl-2,3-dihydro-1H-indole-2-carboxylic acid hydrochloride

• ChemBase编号: 144162
• 分子式: C10H12ClNO2
• 平均质量: 213.66078
• 单一同位素质量: 213.05565631
• SMILES: Cc1ccc2c(c1)CC(N2)C(=O)O.Cl
• Canonical SMILES: OC(=O)C1Cc2c(N1)ccc(c2)C.Cl
• InChI: InChI=1S/C10H11NO2.ClH/c1-6-2-3-8-7(4-6)5-9(11-8)10(12)13;/h2-4,9,11H,5H2,1H3,(H,12,13);1H
• InChIKey: WDDYBMUWMPAOOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2,3-dihydro-1H-indole-2-carboxylic acid hydrochloride
• IUPAC传统名: 5-methyl-2,3-dihydro-1H-indole-2-carboxylic acid hydrochloride
• 别名: 5-Methylindoline-2-carboxylic acid hydrochloride

登记号

• MDL号: MFCD13186021
• PubChem SID: 162238379
• PubChem CID: 47000650

理论计算性质

• Acid pKa: 2.6009266
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.46077326
• LogD (pH = 7.4): -1.2034963
• Log P: 1.0573759
• 摩尔折射率: 50.4325 cm^3
• 极化性: 18.54328 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C10H12ClNO2

详细说明

Sigma Aldrich - CBR00777

Other Notes
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