3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanenitrile

• ChemBase ID: 36794
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: COc1ccc(cc1)N1CCN(C(=O)CC#N)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)CC#N
• InChI: InChI=1S/C14H17N3O2/c1-19-13-4-2-12(3-5-13)16-8-10-17(11-9-16)14(18)6-7-15/h2-5H,6,8-11H2,1H3
• InChIKey: YVDKFZIMWQRWNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanenitrile
• Synonyms: 3-[4-(4-Methoxyphenyl)piperazin-1-yl]-3-oxopropanenitrile; 3-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-3-oxo-propionitrile

Database IDs

• MDL Number: MFCD02176531
• PubChem SID: 161000101
• PubChem CID: 831494

CALCULATED PROPERTIES

• Acid pKa: 8.433371
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.934084
• LogD (pH = 7.4): 0.90921396
• Log P: 0.94780964
• Molar Refractivity: 72.5945 cm^3
• Polarizability: 27.211044 Å^3
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.091

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%