methyl 5-amino(3,3,4,4-2H4)pentanoate hydrochloride

• ChemBase编号: 160386
• 分子式: C6H14ClNO2
• 平均质量: 167.63386
• 单一同位素质量: 167.07130637
• SMILES: NCCCCC(=O)OC.Cl
• Canonical SMILES: NCCCCC(=O)OC.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-9-6(8)4-2-3-5-7;/h2-5,7H2,1H3;1H
• InChIKey: FAKIZCQRTPAOSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-amino(3,3,4,4-^2H₄)pentanoate hydrochloride
• IUPAC传统名: methyl 5-amino(3,3,4,4-^2H₄)pentanoate hydrochloride
• 别名: 5-Aminovaleic Acid Methyl Ester Hydrochloride-d4; Methyl 5-Aminopentanoate Hydrochloride-d4; 5-Aminopentanoic Acid Methyl Ester Hydrochloride-d4

登记号

• PubChem SID: 162254521
• PubChem CID: 46780326

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.055318
• LogD (pH = 7.4): -2.6352773
• Log P: -0.031338893
• 摩尔折射率: 34.8279 cm^3
• 极化性: 14.082125 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol

详细说明

Toronto Research Chemicals - A618982

An intermediate in the preparation of labelled Tianeptine metabolites

参考文献

• Assefa, H., et al.: Bioorg. Med. Chem. Lett., 9, 1889 (1999)
• Villar, R., et al.: Bioorg. Med. Chem., 12, 963 (1999)
• Elsinghorst, P., et al.: J. Med. Chem., 49, 7540 (1999)