ethyl 8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxylate

• ChemBase编号: 42707
• 分子式: C14H15FN2O2
• 平均质量: 262.2795032
• 单一同位素质量: 262.11175595
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C2)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1Cc2c(CC1)[nH]c1c2cc(F)cc1
• InChI: InChI=1S/C14H15FN2O2/c1-2-19-14(18)17-6-5-13-11(8-17)10-7-9(15)3-4-12(10)16-13/h3-4,7,16H,2,5-6,8H2,1H3
• InChIKey: OYAGMJMNTRNOCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxylate
• IUPAC传统名: ethyl 8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxylate
• 别名: ethyl 8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate; Ethyl 8-fluoro-1,3,4,5-tetrahydro-2H-pyrido-[4,3-b]indole-2-carboxylate; Ethyl 8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate 95%

登记号

• CAS号: 58038-66-7
• MDL号: MFCD02930345
• PubChem SID: 162047470
• PubChem CID: 2764557

理论计算性质

• Acid pKa: 15.585641
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.0902882
• LogD (pH = 7.4): 2.0902882
• Log P: 2.0902882
• 摩尔折射率: 69.8445 cm^3
• 极化性: 27.403898 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 172 - 173 °C; 172-173°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Light Sensitive
• TSCA收录: false

产品相关信息

• 纯度: > 95%; >95%