3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanenitrile

• ChemBase ID: 42924
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: N1(c2ccc(C(=O)CC#N)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)CC#N
• InChI: InChI=1S/C14H17N3O/c1-16-8-10-17(11-9-16)13-4-2-12(3-5-13)14(18)6-7-15/h2-5H,6,8-11H2,1H3
• InChIKey: RQLABLZEBKNFTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanenitrile
• Synonyms: 3-[4-(4-Methylpiperazino)phenyl]-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD12025842
• PubChem SID: 162047687
• PubChem CID: 40148001

CALCULATED PROPERTIES

• Acid pKa: 9.221033
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.13223708
• LogD (pH = 7.4): 1.2657094
• Log P: 1.4362341
• Molar Refractivity: 72.2629 cm^3
• Polarizability: 26.887962 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140 °C; 138-140°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%