1-(5-hydroxypyridine-3-carbonyl)pyrrolidine-2-carboxylic acid hydrochloride

• ChemBase编号: 10917
• 分子式: C11H13ClN2O4
• 平均质量: 272.68492
• 单一同位素质量: 272.05638459
• SMILES: N1(C(=O)c2cc(cnc2)O)C(C(=O)O)CCC1.Cl
• Canonical SMILES: OC(=O)C1CCCN1C(=O)c1cncc(c1)O.Cl
• InChI: InChI=1S/C11H12N2O4.ClH/c14-8-4-7(5-12-6-8)10(15)13-3-1-2-9(13)11(16)17;/h4-6,9,14H,1-3H2,(H,16,17);1H
• InChIKey: BYDWEJZQHAZRON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-hydroxypyridine-3-carbonyl)pyrrolidine-2-carboxylic acid hydrochloride
• IUPAC传统名: 1-(5-hydroxypyridine-3-carbonyl)pyrrolidine-2-carboxylic acid hydrochloride
• 别名: 1-(5-Hydroxypyridine-3-carbonyl)-pyrrolidine-2-carboxylic acid hydrochloride

登记号

• MDL号: MFCD04149247
• PubChem SID: 160974224
• PubChem CID: 45074740

理论计算性质

• Acid pKa: 2.5394938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3774567
• LogD (pH = 7.4): -3.682275
• Log P: -1.0970827
• 摩尔折射率: 58.1247 cm^3
• 极化性: 21.994596 Å^3
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 2
• 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