benzyl 2-(hydroxymethyl)-2,3-dihydro-1H-indole-1-carboxylate

• ChemBase编号: 80627
• 分子式: C17H17NO3
• 平均质量: 283.32178
• 单一同位素质量: 283.12084341
• SMILES: N1(C(=O)OCc2ccccc2)C(Cc2ccccc12)CO
• Canonical SMILES: OCC1Cc2c(N1C(=O)OCc1ccccc1)cccc2
• InChI: InChI=1S/C17H17NO3/c19-11-15-10-14-8-4-5-9-16(14)18(15)17(20)21-12-13-6-2-1-3-7-13/h1-9,15,19H,10-12H2
• InChIKey: QSMOQTIGILELKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 2-(hydroxymethyl)-2,3-dihydro-1H-indole-1-carboxylate
• IUPAC传统名: benzyl 2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
• 别名: benzyl 2-(hydroxymethyl)-1-indolinecarboxylate; benzyl 2-(hydroxymethyl)indoline-1-carboxylate

登记号

• CAS号: 135829-04-8
• MDL号: MFCD02682013
• PubChem SID: 162067747
• PubChem CID: 2776402

理论计算性质

• Acid pKa: 15.064851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.82834
• LogD (pH = 7.4): 2.82834
• Log P: 2.82834
• 摩尔折射率: 79.5452 cm^3
• 极化性: 30.897974 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%; 98%