[2-(1H-indol-1-yl)ethyl](methyl)amine; oxalic acid

• ChemBase编号: 143714
• 分子式: C13H16N2O4
• 平均质量: 264.27714
• 单一同位素质量: 264.111007
• SMILES: CNCCn1ccc2c1cccc2.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CNCCn1ccc2c1cccc2
• InChI: InChI=1S/C11H14N2.C2H2O4/c1-12-7-9-13-8-6-10-4-2-3-5-11(10)13;3-1(4)2(5)6/h2-6,8,12H,7,9H2,1H3;(H,3,4)(H,5,6)
• InChIKey: AGXBDUCMVQEBMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-indol-1-yl)ethyl](methyl)amine; oxalic acid
• IUPAC传统名: [2-(indol-1-yl)ethyl](methyl)amine; oxalic acid
• 别名: 2-(1H-Indol-1-yl)-N-methylethanamine oxalate

登记号

• MDL号: MFCD03129299
• PubChem SID: 162237931
• PubChem CID: 2931510

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.2934343
• LogD (pH = 7.4): -0.68507373
• Log P: 1.9312805
• 摩尔折射率: 54.7656 cm^3
• 极化性: 22.616915 Å^3
• 极化表面积: 16.96 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

• Empirical Formula (Hill Notation): C13H16N2O4

详细说明

Sigma Aldrich - CBR00703

Other Notes
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