ethyl 3-aminoheptanoate hydrochloride

• ChemBase编号: 143726
• 分子式: C9H20ClNO2
• 平均质量: 209.7136
• 单一同位素质量: 209.11825657
• SMILES: CCCCC(CC(=O)OCC)N.Cl
• Canonical SMILES: CCCCC(CC(=O)OCC)N.Cl
• InChI: InChI=1S/C9H19NO2.ClH/c1-3-5-6-8(10)7-9(11)12-4-2;/h8H,3-7,10H2,1-2H3;1H
• InChIKey: QOBQEEZRHWOUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-aminoheptanoate hydrochloride
• IUPAC传统名: ethyl 3-aminoheptanoate hydrochloride
• 别名: Ethyl 3-aminoheptanoate hydrochloride

登记号

• MDL号: MFCD13193894
• PubChem SID: 162237943
• PubChem CID: 53398865

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5713266
• LogD (pH = 7.4): -0.6646784
• Log P: 1.4204739
• 摩尔折射率: 48.3653 cm^3
• 极化性: 19.596916 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H20ClNO2

详细说明

Sigma Aldrich - CBR00803

Other Notes
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