1,2-dimethyl-1H,2H,4aH,4bH,8aH,9H,9aH-pyrido[3,4-b]indol-7-ol hydrochloride

• ChemBase编号: 112687
• 分子式: C13H19ClN2O
• 平均质量: 254.75576
• 单一同位素质量: 254.11859092
• SMILES: Cl.CC1C2NC3C=C(O)C=CC3C2C=CN1C
• Canonical SMILES: OC1=CC2C(C=C1)C1C(N2)C(C)N(C=C1)C.Cl
• InChI: InChI=1S/C13H18N2O.ClH/c1-8-13-11(5-6-15(8)2)10-4-3-9(16)7-12(10)14-13;/h3-8,10-14,16H,1-2H3;1H
• InChIKey: YTIGHKOGINNACD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-1H,2H,4aH,4bH,8aH,9H,9aH-pyrido[3,4-b]indol-7-ol hydrochloride
• IUPAC传统名: 1,2-dimethyl-1H,4aH,4bH,8aH,9H,9aH-pyrido[3,4-b]indol-7-ol hydrochloride
• 别名: 2-METHYL TETRAHYDROHARMOL HYDROCHLORIDE

登记号

• PubChem SID: 162106804
• PubChem CID: 44135643

理论计算性质

• Acid pKa: 9.524713
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.8874362
• LogD (pH = 7.4): -1.9478517
• Log P: 0.04349898
• 摩尔折射率: 67.3603 cm^3
• 极化性: 25.047983 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05225289

MP Biomedicals Rare Chemical collection