3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile

• ChemBase ID: 33412
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: N1(C(=O)CC#N)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CC#N
• InChI: InChI=1S/C8H13N3O/c1-10-4-6-11(7-5-10)8(12)2-3-9/h2,4-7H2,1H3
• InChIKey: DJWSZBRFBMIGIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
• Synonyms: 3-(4-Methyl-piperazin-1-yl)-3-oxo-propionitrile; 3-(4-Methylpiperazin-1-yl)-3-oxopropanenitrile

Database IDs

• CAS Number: 15029-34-2
• MDL Number: MFCD02186990
• PubChem SID: 160996719
• PubChem CID: 2345031

CALCULATED PROPERTIES

• Acid pKa: 8.44635
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1789265
• LogD (pH = 7.4): -0.9388992
• Log P: -0.9540449
• Molar Refractivity: 45.6328 cm^3
• Polarizability: 17.334356 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): -0.311

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%