1-methyl-1H-imidazole-2-carbohydrazide

• ChemBase ID: 57572
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: c1cnc(n1C)C(=O)NN
• Canonical SMILES: NNC(=O)c1nccn1C
• InChI: InChI=1S/C5H8N4O/c1-9-3-2-7-4(9)5(10)8-6/h2-3H,6H2,1H3,(H,8,10)
• InChIKey: NHBUERBIIJQGGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole-2-carbohydrazide
• IUPAC Traditional name: 1-methylimidazole-2-carbohydrazide
• Synonyms: 1-Methyl-1H-imidazole-2-carbohydrazide

Database IDs

• CAS Number: 33543-79-2
• MDL Number: MFCD06090845
• PubChem SID: 162062335
• PubChem CID: 17380293

CALCULATED PROPERTIES

• Acid pKa: 13.117729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9918745
• LogD (pH = 7.4): -0.98986614
• Log P: -0.98983866
• Molar Refractivity: 36.9492 cm^3
• Polarizability: 13.243692 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false