1-(4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase编号: 41022
• 分子式: C12H12FNO4
• 平均质量: 253.2263832
• 单一同位素质量: 253.07503609
• SMILES: N1(C(=O)c2ccc(cc2)F)C(C(=O)O)CC(C1)O
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C12H12FNO4/c13-8-3-1-7(2-4-8)11(16)14-6-9(15)5-10(14)12(17)18/h1-4,9-10,15H,5-6H2,(H,17,18)
• InChIKey: ZQKMWRGUSKTUKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-(4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
• 别名: 1-(4-Fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid 97%; 1-[(4-fluorophenyl)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid; 1-(4-Fluorobenzoyl)-4-hydroxy-2-pyrrolidinecarboxylic acid

登记号

• MDL号: MFCD00202775
• PubChem SID: 162045785
• PubChem CID: 2774420

理论计算性质

• Acid pKa: 3.3225012
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7995378
• LogD (pH = 7.4): -3.0592659
• Log P: 0.36197963
• 摩尔折射率: 59.835 cm^3
• 极化性: 22.631725 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 205 - 208 °C; 205-208°C; 207 - 208°C
• 疏水性(logP): 0.321

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95%