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

• ChemBase编号: 108442
• 分子式: C13H12Br2N2O
• 平均质量: 372.05518
• 单一同位素质量: 369.93163701
• SMILES: Br.COc1ccc2c([nH]c3c2ccnc3CBr)c1
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2ccnc1CBr.Br
• InChI: InChI=1S/C13H11BrN2O.BrH/c1-17-8-2-3-9-10-4-5-15-12(7-14)13(10)16-11(9)6-8;/h2-6,16H,7H2,1H3;1H
• InChIKey: SOYYONYGCKIXNT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162106157
• PubChem CID: 25113266

理论计算性质

• Acid pKa: 12.822819
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5075827
• LogD (pH = 7.4): 2.5689044
• Log P: 2.5697513
• 摩尔折射率: 70.1067 cm^3
• 极化性: 29.053947 Å^3
• 极化表面积: 37.91 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 - 05207372

MP Biomedicals Rare Chemical collection