2-N-{[4-fluoro(2H4)phenyl]methyl}-5-nitropyridine-2,6-diamine

• ChemBase编号: 160351
• 分子式: C12H11FN4O2
• 平均质量: 262.2397432
• 单一同位素质量: 262.08660383
• SMILES: c1c(ccc(c1)CNc1ccc(c(n1)N)[N+](=O)[O-])F
• Canonical SMILES: Fc1ccc(cc1)CNc1ccc(c(n1)N)[N+](=O)[O-]
• InChI: InChI=1S/C12H11FN4O2/c13-9-3-1-8(2-4-9)7-15-11-6-5-10(17(18)19)12(14)16-11/h1-6H,7H2,(H3,14,15,16)
• InChIKey: ZVCIIRBNNSUNCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-N-{[4-fluoro(^2H₄)phenyl]methyl}-5-nitropyridine-2,6-diamine
• IUPAC传统名: 2-N-{[4-fluoro(^2H₄)phenyl]methyl}-5-nitropyridine-2,6-diamine
• 别名: N6-[(4-Fluorophenyl)methyl]-3-nitro-2,6-pyridinediamine-d4; 2-Amino-6-[(4-fluorobenzyl)-amino]-3-nitropyridine-d4

登记号

• PubChem SID: 162254486
• PubChem CID: 71313325

理论计算性质

• Acid pKa: 16.674788
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0099323
• LogD (pH = 7.4): 3.0450332
• Log P: 3.0454998
• 摩尔折射率: 71.576 cm^3
• 极化性: 24.781612 Å^3
• 极化表面积: 96.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol; Tetrahydrofuran,
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - A618472

Intermediate in the preparation of Flupirtine metabolites.

参考文献

• Seydel, J., et al.: J. Med. Chem., 37, 3016 (1994)