3-{[(2-chlorophenyl)methyl]amino}propanehydrazide

• ChemBase ID: 24288
• Molecular Formular: C10H14ClN3O
• Molecular Mass: 227.69066
• Monoisotopic Mass: 227.08253976
• SMILES: C(=O)(CCNCc1c(Cl)cccc1)NN
• Canonical SMILES: NNC(=O)CCNCc1ccccc1Cl
• InChI: InChI=1S/C10H14ClN3O/c11-9-4-2-1-3-8(9)7-13-6-5-10(15)14-12/h1-4,13H,5-7,12H2,(H,14,15)
• InChIKey: COBWGLREIGUSMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-chlorophenyl)methyl]amino}propanehydrazide
• IUPAC Traditional name: 3-{[(2-chlorophenyl)methyl]amino}propanehydrazide
• Synonyms: 3-[(2-Chlorobenzyl)amino]propanohydrazide

Database IDs

• MDL Number: MFCD10687256
• PubChem SID: 160987595
• PubChem CID: 28306984

CALCULATED PROPERTIES

• Acid pKa: 12.177762
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.9641658
• LogD (pH = 7.4): -0.2545152
• Log P: 0.74721706
• Molar Refractivity: 61.2011 cm^3
• Polarizability: 23.72807 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false