8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride

• ChemBase编号: 43916
• 分子式: C12H15ClN2
• 平均质量: 222.7139
• 单一同位素质量: 222.09237617
• SMILES: c12c([nH]c3c1cc(cc3)C)CCNC2.Cl
• Canonical SMILES: Cc1ccc2c(c1)c1CNCCc1[nH]2.Cl
• InChI: InChI=1S/C12H14N2.ClH/c1-8-2-3-11-9(6-8)10-7-13-5-4-12(10)14-11;/h2-3,6,13-14H,4-5,7H2,1H3;1H
• InChIKey: REVKSCFIBWBLGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride
• IUPAC传统名: 8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride
• 别名: 8-Methyl-2,3,4,5-tetrahydro-1H-pyrido-[4,3-b]indole hydrochloride; 8-Methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole hydrochloride

登记号

• MDL号: MFCD07781100
• PubChem SID: 162048679
• PubChem CID: 21510419

理论计算性质

• Acid pKa: 16.17971
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): -1.2941729
• LogD (pH = 7.4): -0.1796519
• Log P: 1.8749661
• 摩尔折射率: 58.7312 cm^3
• 极化性: 23.626608 Å^3
• 极化表面积: 27.82 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 270 - 271 °C; 270-271°C

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%