2-(1H-imidazol-1-yl)acetohydrazide

• ChemBase ID: 57820
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: c1n(ccn1)CC(=O)NN
• Canonical SMILES: NNC(=O)Cn1cncc1
• InChI: InChI=1S/C5H8N4O/c6-8-5(10)3-9-2-1-7-4-9/h1-2,4H,3,6H2,(H,8,10)
• InChIKey: CNCNYKXWAPNJEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)acetohydrazide
• IUPAC Traditional name: 2-(imidazol-1-yl)acetohydrazide
• Synonyms: 2-(1H-Imidazol-1-yl)acetohydrazide

Database IDs

• CAS Number: 56563-00-9
• MDL Number: MFCD04573071
• PubChem SID: 162062583
• PubChem CID: 960605

CALCULATED PROPERTIES

• Acid pKa: 12.153325
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0740514
• LogD (pH = 7.4): -1.6063802
• Log P: -1.5469831
• Molar Refractivity: 36.3004 cm^3
• Polarizability: 13.511771 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false