2-[(3-chlorophenyl)amino]propanehydrazide

• ChemBase ID: 33292
• Molecular Formular: C9H12ClN3O
• Molecular Mass: 213.66408
• Monoisotopic Mass: 213.0668897
• SMILES: C(=O)(C(Nc1cc(Cl)ccc1)C)NN
• Canonical SMILES: NNC(=O)C(Nc1cccc(c1)Cl)C
• InChI: InChI=1S/C9H12ClN3O/c1-6(9(14)13-11)12-8-4-2-3-7(10)5-8/h2-6,12H,11H2,1H3,(H,13,14)
• InChIKey: KFNPFZUIQLVUJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)amino]propanehydrazide
• IUPAC Traditional name: 2-[(3-chlorophenyl)amino]propanehydrazide
• Synonyms: 2-[(3-Chlorophenyl)amino]propanohydrazide

Database IDs

• MDL Number: MFCD04002026
• PubChem SID: 160996599
• PubChem CID: 24138724

CALCULATED PROPERTIES

• Acid pKa: 11.932765
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.99231297
• LogD (pH = 7.4): 0.9933727
• Log P: 0.9933979
• Molar Refractivity: 57.9414 cm^3
• Polarizability: 21.517864 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