1-methyl-1H-imidazole-5-carbohydrazide

• ChemBase ID: 80746
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: n1(c(cnc1)C(=O)NN)C
• Canonical SMILES: Cn1cncc1C(=O)NN
• InChI: InChI=1S/C5H8N4O/c1-9-3-7-2-4(9)5(10)8-6/h2-3H,6H2,1H3,(H,8,10)
• InChIKey: CFIAOJVURKEWPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole-5-carbohydrazide
• IUPAC Traditional name: 3-methylimidazole-4-carbohydrazide
• Synonyms: 1-methyl-1H-imidazole-5-carbohydrazide; 1-Methyl-1H-imidazole-5-carboxylic acid hydrazide; 5-(Hydrazinocarbonyl)-1-methyl-1H-imidazole; 1-Methyl-1H-imidazole-5-carbohydrazide 97%

Database IDs

• CAS Number: 23585-00-4
• MDL Number: MFCD03659706
• PubChem SID: 162067866
• PubChem CID: 468661

CALCULATED PROPERTIES

• Acid pKa: 13.898975
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.545801
• LogD (pH = 7.4): -1.4488988
• Log P: -1.4473825
• Molar Refractivity: 37.3495 cm^3
• Polarizability: 13.239495 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-188°C

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 97%