4-{[(4-chlorophenyl)methyl]amino}benzohydrazide

• ChemBase ID: 60453
• Molecular Formular: C14H14ClN3O
• Molecular Mass: 275.73346
• Monoisotopic Mass: 275.08253976
• SMILES: C(=O)(c1ccc(NCc2ccc(Cl)cc2)cc1)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C14H14ClN3O/c15-12-5-1-10(2-6-12)9-17-13-7-3-11(4-8-13)14(19)18-16/h1-8,17H,9,16H2,(H,18,19)
• InChIKey: YSKUFOWKCCGUNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-chlorophenyl)methyl]amino}benzohydrazide
• IUPAC Traditional name: 4-{[(4-chlorophenyl)methyl]amino}benzohydrazide
• Synonyms: 4-[(4-Chlorobenzyl)amino]benzohydrazide

Database IDs

• MDL Number: MFCD03037383
• PubChem SID: 162026194
• PubChem CID: 3776387

CALCULATED PROPERTIES

• Acid pKa: 15.171686
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3268502
• LogD (pH = 7.4): 2.328683
• Log P: 2.3287063
• Molar Refractivity: 79.2317 cm^3
• Polarizability: 29.02059 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false