3-(4-phenylpiperazin-1-yl)propanehydrazide

• ChemBase ID: 230457
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: N1(CCN(CCC(=O)NN)CC1)c1ccccc1
• Canonical SMILES: NNC(=O)CCN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C13H20N4O/c14-15-13(18)6-7-16-8-10-17(11-9-16)12-4-2-1-3-5-12/h1-5H,6-11,14H2,(H,15,18)
• InChIKey: ZAOATLHYNXKQDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenylpiperazin-1-yl)propanehydrazide
• IUPAC Traditional name: 3-(4-phenylpiperazin-1-yl)propanehydrazide
• Synonyms: 3-(4-Phenyl-piperazin-1-yl)-propionic acid hydrazide

Database IDs

• MDL Number: MFCD02704543
• PubChem SID: 164286367
• PubChem CID: 2049226

CALCULATED PROPERTIES

• Acid pKa: 13.013587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0804517
• LogD (pH = 7.4): -0.30537546
• Log P: 0.53998697
• Molar Refractivity: 73.627 cm^3
• Polarizability: 27.791195 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 0.29

Product Information

• Purity: 95%