2-[(2-methylphenyl)amino]acetohydrazide

• ChemBase ID: 21614
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: C(=O)(NN)CNc1c(C)cccc1
• Canonical SMILES: NNC(=O)CNc1ccccc1C
• InChI: InChI=1S/C9H13N3O/c1-7-4-2-3-5-8(7)11-6-9(13)12-10/h2-5,11H,6,10H2,1H3,(H,12,13)
• InChIKey: DRDPZHCDTYCNSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylphenyl)amino]acetohydrazide
• IUPAC Traditional name: 2-[(2-methylphenyl)amino]acetohydrazide
• Synonyms: 2-(2-Toluidino)acetohydrazide

Database IDs

• MDL Number: MFCD01536452
• PubChem SID: 160984921
• PubChem CID: 730478

CALCULATED PROPERTIES

• Acid pKa: 13.07309
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.33283195
• LogD (pH = 7.4): 0.33399466
• Log P: 0.33401033
• Molar Refractivity: 53.6839 cm^3
• Polarizability: 19.550293 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false