1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 17612
• 分子式: C12H13F3N2O2
• 平均质量: 274.2390296
• 单一同位素质量: 274.09291233
• SMILES: c1(N2CCC(CC2)C(=O)O)ccc(cn1)C(F)(F)F
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O2/c13-12(14,15)9-1-2-10(16-7-9)17-5-3-8(4-6-17)11(18)19/h1-2,7-8H,3-6H2,(H,18,19)
• InChIKey: KNDSIDUPVUCATQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid
• 别名: 5'-Trifluoromethyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-carboxylic acid; 1-[5-(trifluoromethyl)-2-pyridyl]piperidine-4-carboxylic acid; 1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid; 2-(4-Carboxypiperidin-1-yl)-5-(trifluoromethyl)pyridine; 4-Carboxy-1-[5-(trifluoromethyl)pyridin-2-yl]piperidine; 1-[5-(Trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid 97%

登记号

• CAS号: 406476-31-1
• MDL号: MFCD00209248
• PubChem SID: 160980919
• PubChem CID: 2777788

理论计算性质

• Acid pKa: 3.8651173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75545555
• LogD (pH = 7.4): -0.7241558
• Log P: 0.9871971
• 摩尔折射率: 62.9988 cm^3
• 极化性: 22.706068 Å^3
• 极化表面积: 53.43 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: 168 - 170°C
• 分配系数: 1.90976
• 疏水性(logP): 2.067

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%