N-(2-phenylethyl)-1H-imidazole-1-carboxamide

• ChemBase ID: 257066
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n1(C(=O)NCCc2ccccc2)cncc1
• Canonical SMILES: O=C(n1cncc1)NCCc1ccccc1
• InChI: InChI=1S/C12H13N3O/c16-12(15-9-8-13-10-15)14-7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H,14,16)
• InChIKey: JSTAJYFVLYZJTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(2-phenylethyl)imidazole-1-carboxamide
• Synonyms: N-(2-phenylethyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099569
• PubChem SID: 164312976
• PubChem CID: 10751166

CALCULATED PROPERTIES

• Acid pKa: 15.31878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0772719
• LogD (pH = 7.4): 1.0778425
• Log P: 1.0778497
• Molar Refractivity: 61.2241 cm^3
• Polarizability: 23.442623 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 0.554

Product Information

• Purity: 95%