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

• ChemBase ID: 231174
• Molecular Formular: C10H12N4O
• Molecular Mass: 204.22848
• Monoisotopic Mass: 204.10111102
• SMILES: c1(nc2c(n1C)cccc2)CC(=O)NN
• Canonical SMILES: NNC(=O)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C10H12N4O/c1-14-8-5-3-2-4-7(8)12-9(14)6-10(15)13-11/h2-5H,6,11H2,1H3,(H,13,15)
• InChIKey: YNUHRJAFPDDWBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03988759
• PubChem SID: 164287084
• PubChem CID: 3546082

CALCULATED PROPERTIES

• Acid pKa: 12.744298
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26737648
• LogD (pH = 7.4): 0.39317203
• Log P: 0.39505494
• Molar Refractivity: 56.9563 cm^3
• Polarizability: 22.71976 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): -0.417

Product Information

• Purity: 95%