2-(2-phenyl-1H-imidazol-1-yl)acetic acid; acetic acid

• ChemBase编号: 144105
• 分子式: C13H14N2O4
• 平均质量: 262.26126
• 单一同位素质量: 262.09535694
• SMILES: CC(=O)O.c1ccc(cc1)c1nccn1CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccnc1c1ccccc1.CC(=O)O
• InChI: InChI=1S/C11H10N2O2.C2H4O2/c14-10(15)8-13-7-6-12-11(13)9-4-2-1-3-5-9;1-2(3)4/h1-7H,8H2,(H,14,15);1H3,(H,3,4)
• InChIKey: GRIDWFJTLDROSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-1H-imidazol-1-yl)acetic acid; acetic acid
• IUPAC传统名: (2-phenylimidazol-1-yl)acetic acid; acetic acid
• 别名: (2-Phenyl-1H-imidazol-1-yl)acetic acid acetate

登记号

• MDL号: MFCD07368305
• PubChem SID: 162238322
• PubChem CID: 47000604

理论计算性质

• Acid pKa: 4.057694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27534634
• LogD (pH = 7.4): -0.87286764
• Log P: 0.3438759
• 摩尔折射率: 65.0957 cm^3
• 极化性: 21.596863 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C13H14N2O4

详细说明

Sigma Aldrich - CBR00599

Other Notes
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