1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid

• ChemBase ID: 12812
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(n(cnc1)C(c1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cncn1C(c1ccccc1)C
• InChI: InChI=1S/C12H12N2O2/c1-9(10-5-3-2-4-6-10)14-8-13-7-11(14)12(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: RGYCCBLTSWHXIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 3-(1-phenylethyl)imidazole-4-carboxylic acid
• Synonyms: 3-(1-Phenyl-ethyl)-3H-imidazole-4-carboxylic acid

Database IDs

• CAS Number: 3157-27-5
• MDL Number: MFCD00816223
• PubChem SID: 160976119
• PubChem CID: 297427

CALCULATED PROPERTIES

• Acid pKa: 0.83669716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9638587
• LogD (pH = 7.4): 0.42381042
• Log P: 0.9775658
• Molar Refractivity: 60.0746 cm^3
• Polarizability: 22.676937 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 437°C
• Density: 1.21

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false