methyl 1-methyl-1H-indole-6-carboxylate

• ChemBase编号: 15028
• 分子式: C11H11NO2
• 平均质量: 189.21054
• 单一同位素质量: 189.0789786
• SMILES: n1(ccc2ccc(cc12)C(=O)OC)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C11H11NO2/c1-12-6-5-8-3-4-9(7-10(8)12)11(13)14-2/h3-7H,1-2H3
• InChIKey: NMILWYUYIFMKTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-1H-indole-6-carboxylate
• IUPAC传统名: methyl 1-methylindole-6-carboxylate
• 别名: N-Methylindole-6-carboxylic acid methyl ester; N-Methylindole-6-carboxylic acid methyl ester; Methyl N-methylindole-6-carboxylate

登记号

• MDL号: MFCD06245515
• PubChem SID: 160978335
• PubChem CID: 639843

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.299161
• LogD (pH = 7.4): 2.299161
• Log P: 2.299161
• 摩尔折射率: 54.0665 cm^3
• 极化性: 21.72542 Å^3
• 极化表面积: 31.23 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: 90-93°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Light Sensitive/Store under Argon/Keep Cold
• TSCA收录: false

产品相关信息

• 纯度: 98%