ethyl 4-chloro-5-formyl-3-methyl-6,7-dihydro-1H-indole-2-carboxylate

• ChemBase编号: 13908
• 分子式: C13H14ClNO3
• 平均质量: 267.70816
• 单一同位素质量: 267.06622099
• SMILES: c12c([nH]c(c1C)C(=O)OCC)CCC(=C2Cl)C=O
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C)C(=C(CC2)C=O)Cl
• InChI: InChI=1S/C13H14ClNO3/c1-3-18-13(17)12-7(2)10-9(15-12)5-4-8(6-16)11(10)14/h6,15H,3-5H2,1-2H3
• InChIKey: DIVVAQYRKSZEEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chloro-5-formyl-3-methyl-6,7-dihydro-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 4-chloro-5-formyl-3-methyl-6,7-dihydro-1H-indole-2-carboxylate
• 别名: 4-Chloro-5-formyl-3-methyl-6,7-dihydro-1H-indole-2-carboxylic acid ethyl ester

登记号

• MDL号: MFCD00441893
• PubChem SID: 160977215
• PubChem CID: 785373

理论计算性质

• Acid pKa: 12.541791
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2144642
• LogD (pH = 7.4): 2.2144616
• Log P: 2.2144642
• 摩尔折射率: 70.9297 cm^3
• 极化性: 26.259346 Å^3
• 极化表面积: 59.16 Å^2
• 可自由旋转的化学键: 4
• 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