N-cyclopropyl-4-methyl-3-nitropyridin-2-amine

• ChemBase编号: 165271
• 分子式: C9H11N3O2
• 平均质量: 193.20254
• 单一同位素质量: 193.08512661
• SMILES: c1cnc(c(c1C)[N+](=O)[O-])NC1CC1
• Canonical SMILES: Cc1ccnc(c1[N+](=O)[O-])NC1CC1
• InChI: InChI=1S/C9H11N3O2/c1-6-4-5-10-9(8(6)12(13)14)11-7-2-3-7/h4-5,7H,2-3H2,1H3,(H,10,11)
• InChIKey: LZHYUKOOUYNDHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methyl-3-nitropyridin-2-amine
• IUPAC传统名: N-cyclopropyl-4-methyl-3-nitropyridin-2-amine
• 别名: N-Cyclopropyl-4-methyl-3-nitro-2-pyridinamine

登记号

• CAS号: 284686-17-5
• PubChem SID: 162259404
• PubChem CID: 10488018

理论计算性质

• Acid pKa: 15.381189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3789084
• LogD (pH = 7.4): 2.3916147
• Log P: 2.3917792
• 摩尔折射率: 53.9855 cm^3
• 极化性: 19.040596 Å^3
• 极化表面积: 70.74 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

• 溶解度: Dichloromethane
• 外观: Brown Oil

详细说明

Toronto Research Chemicals - C988760

Intermediate in the preparation of Nevirapine metabolites.