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

• ChemBase编号: 16390
• 分子式: C11H12N2
• 平均质量: 172.22638
• 单一同位素质量: 172.10004839
• SMILES: c12c3c([nH]c1cccc2)CCNC3
• Canonical SMILES: C1NCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-4,12-13H,5-7H2
• InChIKey: RPROHCOBMVQVIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC传统名: 1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• 别名: 2,3,4,5-Tetrahydro-1H-pyrido[4,3-b]indole; 2,3,4,5-Tetrahydro-1H-pyrido[4,3-b]indole

登记号

• CAS号: 6208-60-2
• MDL号: MFCD00464648
• PubChem SID: 160979697
• PubChem CID: 723230

理论计算性质

• Acid pKa: 15.921175
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): -1.8036053
• LogD (pH = 7.4): -0.669671
• Log P: 1.3615448
• 摩尔折射率: 53.69 cm^3
• 极化性: 21.86395 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

• 疏水性(logP): 1.585

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C11H12N2
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Sigma Aldrich - CBR00326

Other Notes
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