methyl 1-(4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 41321
• 分子式: C13H14FNO4
• 平均质量: 267.2529632
• 单一同位素质量: 267.09068615
• SMILES: N1(C(=O)c2ccc(cc2)F)C(C(=O)OC)CC(C1)O
• Canonical SMILES: COC(=O)C1CC(CN1C(=O)c1ccc(cc1)F)O
• InChI: InChI=1S/C13H14FNO4/c1-19-13(18)11-6-10(16)7-15(11)12(17)8-2-4-9(14)5-3-8/h2-5,10-11,16H,6-7H2,1H3
• InChIKey: QSNFIHUMOVLUQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl 1-(4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate
• 别名: Methyl 1-[(4-fluorophenyl)carbonyl]-4-hydroxypyrrolidine-2-carboxylate; Methyl 1-(4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate 97%; methyl 1-[(4-fluorophenyl)carbonyl]-4-hydroxypyrrolidine-2-carboxylate; Methyl 1-(4-fluorobenzoyl)-4-hydroxy-2-pyrrolidinecarboxylate

登记号

• MDL号: MFCD00202776
• PubChem SID: 162046084
• PubChem CID: 2775383

理论计算性质

• Acid pKa: 14.794079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.50787354
• LogD (pH = 7.4): 0.50787365
• Log P: 0.50787365
• 摩尔折射率: 64.6041 cm^3
• 极化性: 24.680044 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 150 - 152 °C; 150-152°C; 151 - 152°C
• 疏水性(logP): 0.624

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%