4-bromo-2-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol hydrochloride

• ChemBase编号: 188710
• 分子式: C18H18BrClN2O2
• 平均质量: 409.70472
• 单一同位素质量: 408.02401751
• SMILES: c12[nH]c3c(c1CCNC2c1c(ccc(c1)Br)O)cc(cc3)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1cc(Br)ccc1O.Cl
• InChI: InChI=1S/C18H17BrN2O2.ClH/c1-23-11-3-4-15-13(9-11)12-6-7-20-17(18(12)21-15)14-8-10(19)2-5-16(14)22;/h2-5,8-9,17,20-22H,6-7H2,1H3;1H
• InChIKey: XTVAISZWIISPOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-2-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol hydrochloride
• IUPAC传统名: 4-bromo-2-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol hydrochloride

登记号

• PubChem SID: 164244620
• PubChem CID: 52993619

理论计算性质

• Acid pKa: 7.7434206
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.87754464
• LogD (pH = 7.4): 2.4226878
• Log P: 2.7187026
• 摩尔折射率: 93.9293 cm^3
• 极化性: 37.15179 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds