2-{3-[(dimethylamino)methyl]-2-methyl-1H-indol-1-yl}acetic acid; acetic acid

• ChemBase编号: 24212
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: c12c(n(c(c1CN(C)C)C)CC(=O)O)cccc2.O=C(O)C
• Canonical SMILES: CN(Cc1c(C)n(c2c1cccc2)CC(=O)O)C.CC(=O)O
• InChI: InChI=1S/C14H18N2O2.C2H4O2/c1-10-12(8-15(2)3)11-6-4-5-7-13(11)16(10)9-14(17)18;1-2(3)4/h4-7H,8-9H2,1-3H3,(H,17,18);1H3,(H,3,4)
• InChIKey: JDYYTXAVRAJRDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(dimethylamino)methyl]-2-methyl-1H-indol-1-yl}acetic acid; acetic acid
• IUPAC传统名: acetic acid; {3-[(dimethylamino)methyl]-2-methylindol-1-yl}acetic acid
• 别名: (3-Dimethylaminomethyl-2-methyl-indol-1-yl)-acetic acid acetate

登记号

• MDL号: MFCD09997697
• PubChem SID: 160987519
• PubChem CID: 46736016

理论计算性质

• Acid pKa: 4.3105297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8361355
• LogD (pH = 7.4): -0.8188348
• Log P: -0.8162986
• 摩尔折射率: 71.8182 cm^3
• 极化性: 28.542698 Å^3
• 极化表面积: 45.47 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