5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 16962
• 分子式: C11H12N2O3
• 平均质量: 220.22458
• 单一同位素质量: 220.08479225
• SMILES: N1(CC(CC1=O)C(=O)O)Cc1ccncc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)Cc1ccncc1
• InChI: InChI=1S/C11H12N2O3/c14-10-5-9(11(15)16)7-13(10)6-8-1-3-12-4-2-8/h1-4,9H,5-7H2,(H,15,16)
• InChIKey: BCJSOSLBUXFEGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid; 5-oxo-1-[(pyridin-4-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
• 别名: 5-Oxo-1-pyridin-4-ylmethyl-pyrrolidine-3-carboxylic acid; 5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid; 5-OXO-1-(4-PYRIDINYLMETHYL)-3-PYRROLIDINECARBOXYLIC ACID

登记号

• CAS号: 304859-15-2
• MDL号: MFCD06589808
• PubChem SID: 160980269
• PubChem CID: 3157477

理论计算性质

• Acid pKa: 3.8103192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.970461
• LogD (pH = 7.4): -3.5564787
• Log P: -1.4409527
• 摩尔折射率: 55.6962 cm^3
• 极化性: 21.528393 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 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

产品相关信息

• 纯度: 97%