2-(1H-1,3-benzodiazol-2-yl)acetohydrazide

• ChemBase ID: 230553
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)NN
• Canonical SMILES: NNC(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H10N4O/c10-13-9(14)5-8-11-6-3-1-2-4-7(6)12-8/h1-4H,5,10H2,(H,11,12)(H,13,14)
• InChIKey: AAQMWDANTBEUPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)acetohydrazide
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)acetohydrazide
• Synonyms: (1H-Benzoimidazol-2-yl)-acetic acid hydrazide

Database IDs

• CAS Number: 19731-02-3
• MDL Number: MFCD02677231
• PubChem SID: 164286463
• PubChem CID: 680647

CALCULATED PROPERTIES

• Acid pKa: 10.620419
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.0037655113
• LogD (pH = 7.4): 0.1685478
• Log P: 0.17137887
• Molar Refractivity: 52.0596 cm^3
• Polarizability: 20.958002 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): -0.433

Product Information

• Purity: 95%