N-[(1R)-1-phenylethyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 176558
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: c1ncn(c1)C(=O)N[C@H](C)c1ccccc1
• Canonical SMILES: C[C@H](c1ccccc1)NC(=O)n1cncc1
• InChI: InChI=1S/C12H13N3O/c1-10(11-5-3-2-4-6-11)14-12(16)15-8-7-13-9-15/h2-10H,1H3,(H,14,16)/t10-/m1/s1
• InChIKey: LBUGXHLSGRNSOZ-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R)-1-phenylethyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[(1R)-1-phenylethyl]imidazole-1-carboxamide
• Synonyms: (R)-N-(1-Phenylethyl)-1H-imidazole-1-carboxamide; N-[(R)-(+)-1-Phenylethyl]imidazole-1-carboxamide

Database IDs

• CAS Number: 1217846-28-0
• PubChem SID: 164232468
• PubChem CID: 40592626

CALCULATED PROPERTIES

• Acid pKa: 15.400543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2051859
• LogD (pH = 7.4): 1.2057563
• Log P: 1.2057636
• Molar Refractivity: 60.8879 cm^3
• Polarizability: 23.44015 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P320925

A useful synthetic intermediate.