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

• ChemBase ID: 21840
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: n1(cnc2c1cccc2)CC(=O)NN
• Canonical SMILES: NNC(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C9H10N4O/c10-12-9(14)5-13-6-11-7-3-1-2-4-8(7)13/h1-4,6H,5,10H2,(H,12,14)
• InChIKey: BJUCERVOXBFHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00759528
• PubChem SID: 160985147
• PubChem CID: 1540408

CALCULATED PROPERTIES

• Acid pKa: 12.522147
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.42081654
• LogD (pH = 7.4): -0.14770979
• Log P: -0.14225493
• Molar Refractivity: 52.2561 cm^3
• Polarizability: 20.95846 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): -0.117

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%