1-[4-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

• ChemBase编号: 37050
• 分子式: C18H16ClF3N2
• 平均质量: 352.7812496
• 单一同位素质量: 352.09541086
• SMILES: [nH]1c2c(cccc2)c2c1C(NCC2)c1ccc(cc1)C(F)(F)F.Cl
• Canonical SMILES: FC(c1ccc(cc1)C1NCCc2c1[nH]c1c2cccc1)(F)F.Cl
• InChI: InChI=1S/C18H15F3N2.ClH/c19-18(20,21)12-7-5-11(6-8-12)16-17-14(9-10-22-16)13-3-1-2-4-15(13)23-17;/h1-8,16,22-23H,9-10H2;1H
• InChIKey: CRBZMEZIMXHFIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• IUPAC传统名: 1-[4-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• 别名: 1-[4-(Trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline hydrochloride

登记号

• MDL号: MFCD07626283
• PubChem SID: 161000357
• PubChem CID: 17349911

理论计算性质

• Acid pKa: 16.279621
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 1.6174811
• LogD (pH = 7.4): 3.3405156
• Log P: 4.252335
• 摩尔折射率: 83.8361 cm^3
• 极化性: 32.25849 Å^3
• 极化表面积: 27.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false