2-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}acetohydrazide

• ChemBase ID: 239844
• Molecular Formular: C13H19ClN4O
• Molecular Mass: 282.76916
• Monoisotopic Mass: 282.12473893
• SMILES: C(=O)(CN1CCN(Cc2ccc(Cl)cc2)CC1)NN
• Canonical SMILES: NNC(=O)CN1CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C13H19ClN4O/c14-12-3-1-11(2-4-12)9-17-5-7-18(8-6-17)10-13(19)16-15/h1-4H,5-10,15H2,(H,16,19)
• InChIKey: ZKPPEFFSWPQKGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}acetohydrazide
• IUPAC Traditional name: 2-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}acetohydrazide
• Synonyms: 2-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}acetohydrazide

Database IDs

• MDL Number: MFCD07364324
• PubChem SID: 164295754
• PubChem CID: 16637127

CALCULATED PROPERTIES

• Acid pKa: 12.644298
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5872759
• LogD (pH = 7.4): 0.6414932
• Log P: 0.7403718
• Molar Refractivity: 77.8465 cm^3
• Polarizability: 30.042616 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.82

Product Information

• Purity: 95%