3-chloro-N-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine

• ChemBase编号: 42812
• 分子式: C9H8ClF3N2
• 平均质量: 236.6214296
• 单一同位素质量: 236.03281061
• SMILES: C(c1cc(c(nc1)NC1CC1)Cl)(F)(F)F
• Canonical SMILES: Clc1cc(cnc1NC1CC1)C(F)(F)F
• InChI: InChI=1S/C9H8ClF3N2/c10-7-3-5(9(11,12)13)4-14-8(7)15-6-1-2-6/h3-4,6H,1-2H2,(H,14,15)
• InChIKey: TZSCHGJUVRRQMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine
• IUPAC传统名: 3-chloro-N-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine
• 别名: N-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-N-cyclopropylamine; 3-Chloro-N-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine; N-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]cyclopropylamine; 3-Chloro-2-(cyclopropylamino)-5-(trifluoromethyl)pyridine

登记号

• MDL号: MFCD11117304
• PubChem SID: 162047575
• PubChem CID: 29031773

理论计算性质

• Acid pKa: 18.413675
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.763683
• LogD (pH = 7.4): 2.770183
• Log P: 2.7702668
• 摩尔折射率: 52.3981 cm^3
• 极化性: 18.579872 Å^3
• 极化表面积: 24.92 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: 49 - 50 °C; 49-50°C

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%