6-bromo-5-methyl-3H-imidazo[4,5-b]pyridine

• ChemBase编号: 113171
• 分子式: C7H6BrN3
• 平均质量: 212.04664
• 单一同位素质量: 210.97450921
• SMILES: n1c2[nH]cnc2cc(c1C)Br
• Canonical SMILES: Brc1cc2nc[nH]c2nc1C
• InChI: InChI=1S/C7H6BrN3/c1-4-5(8)2-6-7(11-4)10-3-9-6/h2-3H,1H3,(H,9,10,11)
• InChIKey: ZZFKQUTYXXPQBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-bromo-5-methyl-3H-imidazo[4,5-b]pyridine; 6-bromo-5-methyl-1H-imidazo[4,5-b]pyridine
• IUPAC传统名: 6-bromo-5-methyl-3H-imidazo[4,5-b]pyridine; 6-bromo-5-methyl-1H-imidazo[4,5-b]pyridine
• 别名: 6-Bromo-5-methyl-3H-imidazo[4,5-b]pyridine; 6-Bromo-5-methyl-1H-imidazo[4,5-b]pyridine

登记号

• CAS号: 28279-41-6
• MDL号: MFCD20502989; MFCD00225747; MFCD00184166
• PubChem SID: 162098329
• PubChem CID: 5310884

理论计算性质

• Acid pKa: 11.651802
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3075871
• LogD (pH = 7.4): 1.309371
• Log P: 1.3094164
• 摩尔折射率: 44.9785 cm^3
• 极化性: 17.689545 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 197 - 199°C
• 分配系数: 1.55553
• 疏水性(logP): 2.055

产品相关信息

• 纯度: 95%; 95+%