2-hydrazinyl-3a,4,5,6,7,7a-hexahydro-1H-1,3-benzodiazole hydrobromide

• ChemBase编号: 243064
• 分子式: C7H15BrN4
• 平均质量: 235.1248
• 单一同位素质量: 234.0480085
• SMILES: C1(=NC2C(N1)CCCC2)NN.Br
• Canonical SMILES: NNC1=NC2C(N1)CCCC2.Br
• InChI: InChI=1S/C7H14N4.BrH/c8-11-7-9-5-3-1-2-4-6(5)10-7;/h5-6H,1-4,8H2,(H2,9,10,11);1H
• InChIKey: BYJGPKZXKZJIQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydrazinyl-3a,4,5,6,7,7a-hexahydro-1H-1,3-benzodiazole hydrobromide
• IUPAC传统名: 2-hydrazinyl-3a,4,5,6,7,7a-hexahydro-1H-1,3-benzodiazole hydrobromide
• 别名: 2-hydrazinyl-3a,4,5,6,7,7a-hexahydro-1H-1,3-benzodiazole hydrobromide

登记号

• MDL号: MFCD22578580
• PubChem SID: 164298974
• PubChem CID: 71757151

理论计算性质

• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1829007
• LogD (pH = 7.4): -2.1195552
• Log P: 0.27574807
• 摩尔折射率: 54.2065 cm^3
• 极化性: 16.598518 Å^3
• 极化表面积: 62.44 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

• 疏水性(logP): -0.295

产品相关信息

• 纯度: 95%