6-bromo-N,N-dimethyl-2,3,4,4a,9,9a-hexahydro-1H-carbazol-3-amine

• ChemBase编号: 813062
• 分子式: C14H19BrN2
• 平均质量: 295.21806
• 单一同位素质量: 294.07316062
• SMILES: N(C)(C)C1CCC2Nc3c(cc(cc3)Br)C2C1
• Canonical SMILES: CN(C1CCC2C(C1)c1cc(Br)ccc1N2)C
• InChI: InChI=1S/C14H19BrN2/c1-17(2)10-4-6-14-12(8-10)11-7-9(15)3-5-13(11)16-14/h3,5,7,10,12,14,16H,4,6,8H2,1-2H3
• InChIKey: UANKHJGTAQCFSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-bromo-N,N-dimethyl-2,3,4,4a,9,9a-hexahydro-1H-carbazol-3-amine
• IUPAC传统名: 6-bromo-N,N-dimethyl-2,3,4,4a,9,9a-hexahydro-1H-carbazol-3-amine
• 别名: (6-BROMO-2,3,4,4A,9,9A-HEXAHYDRO-1H-CARBAZOL-3-YL)-DIMETHYL-AMINE

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6156984
• LogD (pH = 7.4): 0.279379
• Log P: 2.8616061
• 摩尔折射率: 76.7937 cm^3
• 极化性: 28.886707 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%