1-cyclopropyl-2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)ethan-1-amine dihydrochloride

• ChemBase编号: 235697
• 分子式: C14H21Cl2N3
• 平均质量: 302.24264
• 单一同位素质量: 301.11125305
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)CC(C1CC1)N.Cl.Cl
• Canonical SMILES: NC(C1CC1)Cn1cnc2c1cc(C)c(c2)C.Cl.Cl
• InChI: InChI=1S/C14H19N3.2ClH/c1-9-5-13-14(6-10(9)2)17(8-16-13)7-12(15)11-3-4-11;;/h5-6,8,11-12H,3-4,7,15H2,1-2H3;2*1H
• InChIKey: UHHPYNHHPGUDIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)ethan-1-amine dihydrochloride
• IUPAC传统名: 1-cyclopropyl-2-(5,6-dimethyl-1,3-benzodiazol-1-yl)ethanamine dihydrochloride
• 别名: 1-cyclopropyl-2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)ethan-1-amine dihydrochloride

登记号

• MDL号: MFCD22196436
• PubChem SID: 164291607
• PubChem CID: 71755567

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0671703
• LogD (pH = 7.4): 0.063303135
• Log P: 2.5533834
• 摩尔折射率: 69.5096 cm^3
• 极化性: 28.149202 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 289 - 291°C
• 疏水性(logP): 2.529

产品相关信息

• 纯度: 95%