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

• ChemBase ID: 34486
• Molecular Formular: C10H12N4O
• Molecular Mass: 204.22848
• Monoisotopic Mass: 204.10111102
• SMILES: c12ccccc1nc(n2CC(=O)NN)C
• Canonical SMILES: NNC(=O)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C10H12N4O/c1-7-12-8-4-2-3-5-9(8)14(7)6-10(15)13-11/h2-5H,6,11H2,1H3,(H,13,15)
• InChIKey: VUMSWGDUJKYNFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetohydrazide
• IUPAC Traditional name: 2-(2-methyl-1,3-benzodiazol-1-yl)acetohydrazide
• Synonyms: 2-(2-Methyl-1H-benzimidazol-1-yl)acetohydrazide; (2-Methyl-benzoimidazol-1-yl)-acetic acid hydrazide

Database IDs

• MDL Number: MFCD00227235
• PubChem SID: 160997793
• PubChem CID: 762766

CALCULATED PROPERTIES

• Acid pKa: 12.606029
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.66056496
• LogD (pH = 7.4): -0.03970635
• Log P: -0.019190203
• Molar Refractivity: 56.6968 cm^3
• Polarizability: 22.721252 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 0.152

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%