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

• ChemBase ID: 144105
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1H-imidazol-1-yl)acetic acid; acetic acid
• IUPAC Traditional name: (2-phenylimidazol-1-yl)acetic acid; acetic acid
• Synonyms: (2-Phenyl-1H-imidazol-1-yl)acetic acid acetate

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 4.057694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27534634
• LogD (pH = 7.4): -0.87286764
• Log P: 0.3438759
• Molar Refractivity: 65.0957 cm^3
• Polarizability: 21.596863 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C13H14N2O4

DETAILS

Sigma Aldrich - CBR00599

Other Notes
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