2-methyl-6-nitro-4-(1,2,3,6-tetrahydropyridin-4-yl)aniline hydrochloride

• ChemBase编号: 279528
• 分子式: C12H16ClN3O2
• 平均质量: 269.72734
• 单一同位素质量: 269.09310445
• SMILES: c1([N+](=O)[O-])c(c(cc(c1)C1=CCNCC1)C)N.Cl
• Canonical SMILES: Cc1cc(cc(c1N)[N+](=O)[O-])C1=CCNCC1.Cl
• InChI: InChI=1S/C12H15N3O2.ClH/c1-8-6-10(9-2-4-14-5-3-9)7-11(12(8)13)15(16)17;/h2,6-7,14H,3-5,13H2,1H3;1H
• InChIKey: LRXRYIQYYXHVNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-nitro-4-(1,2,3,6-tetrahydropyridin-4-yl)aniline hydrochloride
• IUPAC传统名: 2-methyl-6-nitro-4-(1,2,3,6-tetrahydropyridin-4-yl)aniline hydrochloride
• 别名: 2-methyl-6-nitro-4-(1,2,3,6-tetrahydropyridin-4-yl)aniline hydrochloride

登记号

• MDL号: MFCD20441560
• PubChem SID: 164335438
• PubChem CID: 54595314

理论计算性质

• Acid pKa: 15.712994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.94450957
• LogD (pH = 7.4): 0.07153693
• Log P: 2.2418516
• 摩尔折射率: 69.2413 cm^3
• 极化性: 24.928244 Å^3
• 极化表面积: 83.87 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: 289 - 291°C
• 疏水性(logP): 2.344

产品相关信息

• 纯度: 95%