2-methyl-1-propyl-1H-1,3-benzodiazol-5-amine dihydrochloride

• ChemBase编号: 143873
• 分子式: C11H17Cl2N3
• 平均质量: 262.17878
• 单一同位素质量: 261.07995292
• SMILES: CCCn1c(nc2c1ccc(c2)N)C.Cl.Cl
• Canonical SMILES: CCCn1c(C)nc2c1ccc(c2)N.Cl.Cl
• InChI: InChI=1S/C11H15N3.2ClH/c1-3-6-14-8(2)13-10-7-9(12)4-5-11(10)14;;/h4-5,7H,3,6,12H2,1-2H3;2*1H
• InChIKey: RYSRNDXBRFUWPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-propyl-1H-1,3-benzodiazol-5-amine dihydrochloride
• IUPAC传统名: 2-methyl-1-propyl-1,3-benzodiazol-5-amine dihydrochloride
• 别名: 2-Methyl-1-propyl-1H-benzimidazol-5-amine dihydrochloride

登记号

• MDL号: MFCD18071205
• PubChem SID: 162238090
• PubChem CID: 53398812

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.29600802
• LogD (pH = 7.4): 1.2298577
• Log P: 1.6566492
• 摩尔折射率: 58.2789 cm^3
• 极化性: 23.021402 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C11H17Cl2N3

详细说明

Sigma Aldrich - CBR00674

Other Notes
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