N-phenyl-7H-purin-6-amine

• ChemBase编号: 112708
• 分子式: C11H9N5
• 平均质量: 211.22266
• 单一同位素质量: 211.08579531
• SMILES: [nH]1cnc2c1c(Nc1ccccc1)ncn2
• Canonical SMILES: c1ccc(cc1)Nc1ncnc2c1[nH]cn2
• InChI: InChI=1S/C11H9N5/c1-2-4-8(5-3-1)16-11-9-10(13-6-12-9)14-7-15-11/h1-7H,(H2,12,13,14,15,16)
• InChIKey: WCZNSRQVTJYMRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-7H-purin-6-amine; N-phenyl-9H-purin-6-amine
• IUPAC传统名: N-phenyl-7H-purin-6-amine; adenine,N6-phenyl
• 别名: 6-ANILINOPURINE; N-Phenyl-9H-purin-6-amine; N-Phenyladenine; N6-Phenylaminopurine; 6-Anilinopurine; 6-Phenylaminopurine; Phenyl(9H-purin-6-yl)amine

登记号

• CAS号: 1210-66-8
• PubChem SID: 162106771
• PubChem CID: 71029

理论计算性质

• Acid pKa: 9.814248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7151875
• LogD (pH = 7.4): 1.7356982
• Log P: 1.737839
• 摩尔折射率: 60.3851 cm^3
• 极化性: 22.93094 Å^3
• 极化表面积: 66.49 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

• 溶解度: Dichloromethane; DMF; DMSO
• 熔点: 278°C

详细说明

MP Biomedicals - 05225455

MP Biomedicals Rare Chemical collection