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

• ChemBase ID: 229121
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: N1(C(=O)CC#N)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CC#N
• InChI: InChI=1S/C9H15N3O/c1-2-11-5-7-12(8-6-11)9(13)3-4-10/h2-3,5-8H2,1H3
• InChIKey: SQBHEUADFWJAQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile
• Synonyms: 3-(4-Ethyl-piperazin-1-yl)-3-oxo-propionitrile

Database IDs

• MDL Number: MFCD03152410
• PubChem SID: 164285031
• PubChem CID: 2345029

CALCULATED PROPERTIES

• Acid pKa: 8.457184
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.0813613
• LogD (pH = 7.4): -0.661443
• Log P: -0.62328655
• Molar Refractivity: 50.3814 cm^3
• Polarizability: 19.168663 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.218

Product Information

• Purity: 95%