1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 6014
• 分子式: C13H12N4
• 平均质量: 224.26118
• 单一同位素质量: 224.1061964
• SMILES: Nc1n(c2cc(c3ccccc3)cnc2n1)C
• Canonical SMILES: Cn1c(N)nc2c1cc(cn2)c1ccccc1
• InChI: InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)
• InChIKey: UQVKZNNCIHJZLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: PHIP
• 别名: 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine; 1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine; 2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE; PHIP; 2-AMINO-1-METHYL-6-PHENYL-IMIDAZO [4,5-b] PYRIDINE

登记号

• CAS号: 105650-23-5
• MDL号: MFCD00210745
• PubChem SID: 99444869; 160969439
• PubChem CID: 1530
• CHEMBL: 1213271
• Chemspider ID: 1476
• DrugBank ID: DB08398
• 维基百科标题: 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine

理论计算性质

JChem

• Log P: 2.0930617
• 摩尔折射率: 68.591 cm^3
• 极化性: 26.995745 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8385599
• LogD (pH = 7.4): 2.088577

ALOGPS 2.1

• LOG S: -2.73
• 溶解度: 4.16e-01 g/l
• Log P: 2.27

分子性质

理化性质

• 溶解度: 407.1 mg/L in water; Dimethyl Sulfoxide; Dimethylformamide; Methanol (hot)
• 外观: Off-white solid; Off-White to Light grey Solid
• 熔点: >300°C (dec.); 300°C
• 沸点: 468.9°C
• 密度: 1.3 gcm^-3

安全信息

• 保存条件: 2-8°C; Refrigerator
• 保存注意事项: Toxic
• 主要危害: T

产品相关信息

• 纯度: ≥98%

详细说明

MP Biomedicals - 02154190

(PHIP) Purity: ≥98%

DrugBank - DB08398

Drug information: experimental

Toronto Research Chemicals - A617000

Carcinogen.

参考文献

• Knize, M.G., et al: Envir. Health Perspectives, 67, 17 (1986)
• Stavric, B., et al.: Fd. Chem. Toxic., 31, 981 (1986)
• Sugimura, T., et al.: Mutation Res., 290, 43 (1986)
• van Herwaarden, A.E, et al.: Cancer Res., 63, 6447 (1986)