3-oxo-3-(4-phenylpiperazin-1-yl)propanenitrile

• ChemBase ID: 36823
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: C1N(CCN(C1)C(=O)CC#N)c1ccccc1
• Canonical SMILES: N#CCC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C13H15N3O/c14-7-6-13(17)16-10-8-15(9-11-16)12-4-2-1-3-5-12/h1-5H,6,8-11H2
• InChIKey: ALISXWJRKBXOHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-(4-phenylpiperazin-1-yl)propanenitrile
• IUPAC Traditional name: 3-oxo-3-(4-phenylpiperazin-1-yl)propanenitrile
• Synonyms: 3-Oxo-3-(4-phenyl-piperazin-1-yl)-propionitrile; 3-Oxo-3-(4-phenylpiperazino)propanenitrile

Database IDs

• CAS Number: 14761-40-1
• MDL Number: MFCD01412243
• PubChem SID: 161000130
• PubChem CID: 583375

CALCULATED PROPERTIES

• Acid pKa: 8.433358
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1013291
• LogD (pH = 7.4): 1.0670089
• Log P: 1.1054809
• Molar Refractivity: 66.1313 cm^3
• Polarizability: 24.68228 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 132 - 134°C
• Hydrophobicity(logP): 0.068

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%