2-(5-amino-4-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase ID: 266657
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: n1(c(c(nc1)c1ccccc1)N)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cnc(c1N)c1ccccc1
• InChI: InChI=1S/C11H12N4O/c12-9(16)6-15-7-14-10(11(15)13)8-4-2-1-3-5-8/h1-5,7H,6,13H2,(H2,12,16)
• InChIKey: UFCPYIQGNWLIOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-4-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(5-amino-4-phenylimidazol-1-yl)acetamide
• Synonyms: 2-(5-amino-4-phenyl-1H-imidazol-1-yl)acetamide

Database IDs

• MDL Number: MFCD15209717
• PubChem SID: 164322567
• PubChem CID: 47002776

CALCULATED PROPERTIES

• Acid pKa: 16.12729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.91491735
• LogD (pH = 7.4): -0.11499935
• Log P: 0.042933296
• Molar Refractivity: 60.5342 cm^3
• Polarizability: 24.118412 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.449

Product Information

• Purity: 95%