1-phenyl-1H-imidazole-5-carbohydrazide

• ChemBase ID: 247392
• Molecular Formular: C10H10N4O
• Molecular Mass: 202.2126
• Monoisotopic Mass: 202.08546096
• SMILES: c1(n(cnc1)c1ccccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1cncn1c1ccccc1
• InChI: InChI=1S/C10H10N4O/c11-13-10(15)9-6-12-7-14(9)8-4-2-1-3-5-8/h1-7H,11H2,(H,13,15)
• InChIKey: JPQCZDARCOTCOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-imidazole-5-carbohydrazide
• IUPAC Traditional name: 3-phenylimidazole-4-carbohydrazide
• Synonyms: 1-phenyl-1H-imidazole-5-carbohydrazide

Database IDs

• MDL Number: MFCD06655421
• PubChem SID: 164303302
• PubChem CID: 4962034

CALCULATED PROPERTIES

• Acid pKa: 13.879705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38982987
• LogD (pH = 7.4): -0.33732623
• Log P: -0.3366
• Molar Refractivity: 67.4464 cm^3
• Polarizability: 21.675129 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.879

Product Information

• Purity: 95%