2-[(4-methylphenyl)amino]acetohydrazide

• ChemBase ID: 230532
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: C(=O)(NN)CNc1ccc(cc1)C
• Canonical SMILES: NNC(=O)CNc1ccc(cc1)C
• InChI: InChI=1S/C9H13N3O/c1-7-2-4-8(5-3-7)11-6-9(13)12-10/h2-5,11H,6,10H2,1H3,(H,12,13)
• InChIKey: HDEJVCWERFAFIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)amino]acetohydrazide
• IUPAC Traditional name: 2-[(4-methylphenyl)amino]acetohydrazide
• Synonyms: p-Tolylamino-acetic acid hydrazide

Database IDs

• CAS Number: 2350-99-4
• MDL Number: MFCD02255620
• PubChem SID: 164286442
• PubChem CID: 302675

CALCULATED PROPERTIES

• Acid pKa: 13.058852
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.3325952
• LogD (pH = 7.4): 0.33399162
• Log P: 0.33401033
• Molar Refractivity: 53.6839 cm^3
• Polarizability: 19.549398 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.423

Product Information

• Purity: 95%