3-amino-N-phenylpropanamide hydrochloride

• ChemBase编号: 49673
• 分子式: C9H13ClN2O
• 平均质量: 200.66532
• 单一同位素质量: 200.07164073
• SMILES: C(=O)(Nc1ccccc1)CCN.Cl
• Canonical SMILES: NCCC(=O)Nc1ccccc1.Cl
• InChI: InChI=1S/C9H12N2O.ClH/c10-7-6-9(12)11-8-4-2-1-3-5-8;/h1-5H,6-7,10H2,(H,11,12);1H
• InChIKey: MPMIMACTZNZBSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-phenylpropanamide hydrochloride
• IUPAC传统名: 3-amino-N-phenylpropanamide hydrochloride
• 别名: 3-Amino-N-phenylpropanamide hydrochloride; N1-Phenyl-beta-alaninamide hydrochloride

登记号

• MDL号: MFCD13193981
• PubChem SID: 162054436
• PubChem CID: 51051926

理论计算性质

• Acid pKa: 14.143866
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.410186
• LogD (pH = 7.4): -1.1873541
• Log P: 0.52383906
• 摩尔折射率: 48.9801 cm^3
• 极化性: 18.575668 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 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

• 成盐信息: HCl
• Empirical Formula (Hill Notation): C9H13ClN2O

详细说明

Sigma Aldrich - CBR00894

Other Notes
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