2-(4-methoxyphenyl)-2-(piperazin-1-yl)acetonitrile

• ChemBase ID: 251622
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: N1(C(C#N)c2ccc(cc2)OC)CCNCC1
• Canonical SMILES: COc1ccc(cc1)C(N1CCNCC1)C#N
• InChI: InChI=1S/C13H17N3O/c1-17-12-4-2-11(3-5-12)13(10-14)16-8-6-15-7-9-16/h2-5,13,15H,6-9H2,1H3
• InChIKey: TXEHYUXSMJPJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-2-(piperazin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(4-methoxyphenyl)-2-(piperazin-1-yl)acetonitrile
• Synonyms: (4-methoxyphenyl)(piperazin-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD08271828
• PubChem SID: 164307532
• PubChem CID: 16226924

CALCULATED PROPERTIES

• Acid pKa: 14.809268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.145683
• LogD (pH = 7.4): -0.8310009
• Log P: 0.96893144
• Molar Refractivity: 66.6285 cm^3
• Polarizability: 26.05561 Å^3
• Polar Surface Area: 48.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 1.262

Product Information

• Purity: 95%