4-(2,3-dihydro-1H-isoindol-2-yl)butanoic acid hydrochloride

• ChemBase编号: 14825
• 分子式: C12H16ClNO2
• 平均质量: 241.71394
• 单一同位素质量: 241.08695644
• SMILES: c12c(CN(C1)CCCC(=O)O)cccc2.Cl
• Canonical SMILES: OC(=O)CCCN1Cc2c(C1)cccc2.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c14-12(15)6-3-7-13-8-10-4-1-2-5-11(10)9-13;/h1-2,4-5H,3,6-9H2,(H,14,15);1H
• InChIKey: HYNZDXUIQRYVKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-isoindol-2-yl)butanoic acid hydrochloride
• IUPAC传统名: 4-(1,3-dihydroisoindol-2-yl)butanoic acid hydrochloride
• 别名: 4-(1,3-Dihydro-isoindol-2-yl)-butyric acid hydrochloride; 4-(1,3-Dihydro-2H-isoindol-2-yl)butanoic acid hydrochloride

登记号

• MDL号: MFCD06800577
• PubChem SID: 160978132
• PubChem CID: 45074898

理论计算性质

• Acid pKa: 4.139337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0615404
• LogD (pH = 7.4): -1.0732843
• Log P: -1.0518407
• 摩尔折射率: 58.6943 cm^3
• 极化性: 22.67562 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C12H16ClNO2

详细说明

Sigma Aldrich - CBR00759

Other Notes
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