4-(trimethylazaniumyl)butanoate hydrochloride

• ChemBase编号: 163507
• 分子式: C7H16ClNO2
• 平均质量: 181.66044
• 单一同位素质量: 181.08695644
• SMILES: [O-]C(=O)CCC[N+](C)(C)C.Cl
• Canonical SMILES: [O-]C(=O)CCC[N+](C)(C)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-6H2,1-3H3;1H
• InChIKey: GNRKTORAJTTYIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(trimethylazaniumyl)butanoate hydrochloride
• IUPAC传统名: butyrobetaine hydrochloride
• 别名: 3-Carboxy-N,N,N-trimethyl-1-propanaminium Chloride; (3-Carboxypropyl)trimethylammonium Chloride; N-Trimethyl-γ-aminobutyric Acid Chloride; γ-Butyrobetaine Hydrochloride

登记号

• CAS号: 6249-56-5
• PubChem SID: 162257642
• PubChem CID: 71314459

理论计算性质

• Acid pKa: 4.457565
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.2290494
• LogD (pH = 7.4): -3.198389
• Log P: -3.96851
• 摩尔折射率: 62.2778 cm^3
• 极化性: 15.502083 Å^3
• 极化表面积: 40.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B759500

γ-Butyrobetaine is a synthetic carnitine related compound used as a transporter substrate in the cloning and sequencing of human carnitine transporter 2 (CT2).

参考文献

• Enomoto, A. et al.: J. Biol. Chem., 277, 36262 (2002)