2-[(3-chloro-2-methylphenyl)amino]acetohydrazide

• ChemBase ID: 21611
• Molecular Formular: C9H12ClN3O
• Molecular Mass: 213.66408
• Monoisotopic Mass: 213.0668897
• SMILES: c1(c(NCC(=O)NN)cccc1Cl)C
• Canonical SMILES: Cc1c(NCC(=O)NN)cccc1Cl
• InChI: InChI=1S/C9H12ClN3O/c1-6-7(10)3-2-4-8(6)12-5-9(14)13-11/h2-4,12H,5,11H2,1H3,(H,13,14)
• InChIKey: VQTXQMPLJKNDNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chloro-2-methylphenyl)amino]acetohydrazide
• IUPAC Traditional name: 2-[(3-chloro-2-methylphenyl)amino]acetohydrazide
• Synonyms: 2-(3-Chloro-2-methylanilino)acetohydrazide

Database IDs

• MDL Number: MFCD02006270
• PubChem SID: 160984918
• PubChem CID: 969285

CALCULATED PROPERTIES

• Acid pKa: 12.022193
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.93694705
• LogD (pH = 7.4): 0.9380317
• Log P: 0.93805504
• Molar Refractivity: 58.4887 cm^3
• Polarizability: 21.44306 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