1-(bromomethyl)-7-methoxy-3H,4H,9H-pyrido[3,4-b]indole hydrobromide

• ChemBase编号: 107044
• 分子式: C13H14Br2N2O
• 平均质量: 374.07106
• 单一同位素质量: 371.94728708
• SMILES: Br.COc1cc2c(cc1)c1c([nH]2)C(=NCC1)CBr
• Canonical SMILES: BrCC1=NCCc2c1[nH]c1c2ccc(c1)OC.Br
• InChI: InChI=1S/C13H13BrN2O.BrH/c1-17-8-2-3-9-10-4-5-15-12(7-14)13(10)16-11(9)6-8;/h2-3,6,16H,4-5,7H2,1H3;1H
• InChIKey: ZZDWFMHTUGYVHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(bromomethyl)-7-methoxy-3H,4H,9H-pyrido[3,4-b]indole hydrobromide
• IUPAC传统名: 1-(bromomethyl)-7-methoxy-3H,4H,9H-pyrido[3,4-b]indole hydrobromide
• 别名: BROMOHARMALINE, HYDROBROMIDE

登记号

• PubChem SID: 162106065
• PubChem CID: 25113264

理论计算性质

• Acid pKa: 14.825936
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.057735
• LogD (pH = 7.4): 2.3847816
• Log P: 2.3910503
• 摩尔折射率: 71.8881 cm^3
• 极化性: 27.929604 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05202338

MP Biomedicals Rare Chemical collection