6-amino(2H10)hexanoic acid hydrochloride

• ChemBase编号: 159900
• 分子式: C6H14ClNO2
• 平均质量: 167.63386
• 单一同位素质量: 167.07130637
• SMILES: NCCCCCC(=O)O.Cl
• Canonical SMILES: NCCCCCC(=O)O.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c7-5-3-1-2-4-6(8)9;/h1-5,7H2,(H,8,9);1H
• InChIKey: AENOKLOQCCSDAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino(^2H₁₀)hexanoic acid hydrochloride
• IUPAC传统名: 6-amino(^2H₁₀)hexanoic acid hydrochloride
• 别名: 6-Aminohexanoic Acid-d10 Hydrochloride; 6-Aminocaproic Acid-d10 Hydrochloride; ε-Aminocaproic Acid-d10 Hydrochloride

登记号

• PubChem SID: 162254035
• PubChem CID: 71313172

理论计算性质

• Acid pKa: 4.72614
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.050338
• LogD (pH = 7.4): -1.9963912
• Log P: -1.9971552
• 摩尔折射率: 34.6598 cm^3
• 极化性: 13.835553 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A603017

Labelled ε-Aminocaproic Acid. Used in the preparatiom of esters of 6-aminohexanoic acid as antibacterial agents. EACA is reported to inhibit chymotrypsin, Factor VIIa, lysine carbo xy peptidase, plasmin, and plasminogen activator.

参考文献

• Dolezal, P., et al.: Pharm. Res., 10, 1015 (1993)
• Vavrova, K., et al.: Curr. Med. Chem., 12, 2273 (1993)
• Holas, T., et al.: Bioorg. Med. Chem., 14, 7671 (1993)