3-(2,3-dihydro-1H-isoindol-2-yl)propanoic acid hydrochloride

• ChemBase编号: 143923
• 分子式: C11H14ClNO2
• 平均质量: 227.68736
• 单一同位素质量: 227.07130637
• SMILES: c1ccc2c(c1)CN(C2)CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCN1Cc2c(C1)cccc2.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c13-11(14)5-6-12-7-9-3-1-2-4-10(9)8-12;/h1-4H,5-8H2,(H,13,14);1H
• InChIKey: XWACDLCRNLYUCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-isoindol-2-yl)propanoic acid hydrochloride
• IUPAC传统名: 3-(1,3-dihydroisoindol-2-yl)propanoic acid hydrochloride
• 别名: 3-(1,3-Dihydro-2H-isoindol-2-yl)propanoic acid hydrochloride

登记号

• MDL号: MFCD13186053
• PubChem SID: 162238140
• PubChem CID: 47000607

理论计算性质

• Acid pKa: 3.611057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3400906
• LogD (pH = 7.4): -1.3669238
• Log P: -1.3378253
• 摩尔折射率: 53.9393 cm^3
• 极化性: 20.834621 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C11H14ClNO2

详细说明

Sigma Aldrich - CBR00758

Other Notes
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