2-(4-acetylpiperazin-1-yl)acetonitrile

• ChemBase ID: 117305
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: N1(C(=O)C)CCN(CC1)CC#N
• Canonical SMILES: N#CCN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C8H13N3O/c1-8(12)11-6-4-10(3-2-9)5-7-11/h3-7H2,1H3
• InChIKey: ZIWMVSSFCVHWIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylpiperazin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(4-acetylpiperazin-1-yl)acetonitrile
• Synonyms: (4-Acetyl-piperazin-1-yl)-acetonitrile; 2-(4-acetylpiperazin-1-yl)acetonitrile

Database IDs

• CAS Number: 280110-88-5
• MDL Number: MFCD09906896
• PubChem SID: 162102115
• PubChem CID: 21098286

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2039416
• LogD (pH = 7.4): -1.1999358
• Log P: -1.1998844
• Molar Refractivity: 45.3733 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: 107 - 109°C
• Partition Coefficient: -1.247
• Hydrophobicity(logP): -0.823

Product Information

• Purity: 95%; 95+%