4-N-[(4-fluorophenyl)methyl]benzene-1,2,4-triamine

• ChemBase编号: 169091
• 分子式: C13H14FN3
• 平均质量: 231.2687632
• 单一同位素质量: 231.11717568
• SMILES: c1c(ccc(c1)CNc1cc(c(cc1)N)N)F
• Canonical SMILES: Fc1ccc(cc1)CNc1ccc(c(c1)N)N
• InChI: InChI=1S/C13H14FN3/c14-10-3-1-9(2-4-10)8-17-11-5-6-12(15)13(16)7-11/h1-7,17H,8,15-16H2
• InChIKey: IOYLGISQRDBPQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-N-[(4-fluorophenyl)methyl]benzene-1,2,4-triamine
• IUPAC传统名: 4-N-[(4-fluorophenyl)methyl]benzene-1,2,4-triamine
• 别名: N4-[(4-Fluorophenyl)methyl]-1,2,4-benzenetriamine; 4-(4-Fluorobenzylamino)-1,2-phenylenediamine

登记号

• CAS号: 491871-67-1
• PubChem SID: 162263223
• PubChem CID: 11241726

理论计算性质

• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.961196
• LogD (pH = 7.4): 1.6341228
• Log P: 1.6553471
• 摩尔折射率: 70.4816 cm^3
• 极化性: 24.830452 Å^3
• 极化表面积: 64.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F588476

4-(4-Fluorobenzylamino)-1,2-phenylenediamine is the key intermediate in the synthesis of Retigabine (R189050).