1-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid hydrochloride

• ChemBase编号: 144115
• 分子式: C11H14ClNO2
• 平均质量: 227.68736
• 单一同位素质量: 227.07130637
• SMILES: c1ccc2c(c1)CCCC2(C(=O)O)N.Cl
• Canonical SMILES: OC(=O)C1(N)CCCc2c1cccc2.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c12-11(10(13)14)7-3-5-8-4-1-2-6-9(8)11;/h1-2,4,6H,3,5,7,12H2,(H,13,14);1H
• InChIKey: RCMFQTWGBQONDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid hydrochloride
• IUPAC传统名: 1-amino-3,4-dihydro-2H-naphthalene-1-carboxylic acid hydrochloride
• 别名: 1-Amino-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid hydrochloride

登记号

• MDL号: MFCD18071239
• PubChem SID: 162238332
• PubChem CID: 50944370

理论计算性质

• Acid pKa: 2.272475
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.46794048
• LogD (pH = 7.4): -0.47499353
• Log P: -0.46799654
• 摩尔折射率: 52.8376 cm^3
• 极化性: 20.759642 Å^3
• 极化表面积: 63.32 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): C11H14ClNO2

详细说明

Sigma Aldrich - CBR00943

Other Notes
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