3-(5-methyl-1H-imidazol-1-yl)propanehydrazide

• ChemBase ID: 35794
• Molecular Formular: C7H12N4O
• Molecular Mass: 168.19638
• Monoisotopic Mass: 168.10111102
• SMILES: n1(c(cnc1)C)CCC(=O)NN
• Canonical SMILES: NNC(=O)CCn1cncc1C
• InChI: InChI=1S/C7H12N4O/c1-6-4-9-5-11(6)3-2-7(12)10-8/h4-5H,2-3,8H2,1H3,(H,10,12)
• InChIKey: IXWPRUCDCQSIDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-imidazol-1-yl)propanehydrazide
• IUPAC Traditional name: 3-(5-methylimidazol-1-yl)propanehydrazide
• Synonyms: 3-(5-Methyl-1H-imidazol-1-yl)propanohydrazide

Database IDs

• MDL Number: MFCD12027397
• PubChem SID: 160999101
• PubChem CID: 25219807

CALCULATED PROPERTIES

• Acid pKa: 12.697637
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6850525
• LogD (pH = 7.4): -1.2904531
• Log P: -1.110409
• Molar Refractivity: 46.1495 cm^3
• Polarizability: 17.09457 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false