2,4,6-trinitrophenol; 2-(pyrrolidin-1-ylmethyl)aniline

• ChemBase编号: 183646
• 分子式: C17H19N5O7
• 平均质量: 405.36206
• 单一同位素质量: 405.12844797
• SMILES: c1(c(c([N+](=O)[O-])cc([N+](=O)[O-])c1)O)[N+](=O)[O-].c1(CN2CCCC2)c(N)cccc1
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.Nc1ccccc1CN1CCCC1
• InChI: InChI=1S/C11H16N2.C6H3N3O7/c12-11-6-2-1-5-10(11)9-13-7-3-4-8-13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,5-6H,3-4,7-9,12H2;1-2,10H
• InChIKey: OUKIDAYYGWTXNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,6-trinitrophenol; 2-(pyrrolidin-1-ylmethyl)aniline
• IUPAC传统名: 2-(pyrrolidin-1-ylmethyl)aniline; trinitrophenol

登记号

• PubChem SID: 164239556
• PubChem CID: 44654950

理论计算性质

• Acid pKa: 1.3459297
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.265402
• LogD (pH = 7.4): -0.26708618
• Log P: 1.4896331
• 摩尔折射率: 50.013 cm^3
• 极化性: 17.085136 Å^3
• 极化表面积: 157.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Picrate
• 分类: Derivatives & analogs of Natural Compounds