2-(piperazin-1-yl)-2-(thiophen-2-yl)acetonitrile

• ChemBase ID: 251932
• Molecular Formular: C10H13N3S
• Molecular Mass: 207.29532
• Monoisotopic Mass: 207.08301843
• SMILES: C(c1sccc1)(N1CCNCC1)C#N
• Canonical SMILES: N#CC(c1cccs1)N1CCNCC1
• InChI: InChI=1S/C10H13N3S/c11-8-9(10-2-1-7-14-10)13-5-3-12-4-6-13/h1-2,7,9,12H,3-6H2
• InChIKey: FCDRHDKGKBAGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-2-(thiophen-2-yl)acetonitrile
• IUPAC Traditional name: 2-(piperazin-1-yl)-2-(thiophen-2-yl)acetonitrile
• Synonyms: piperazin-1-yl(thien-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD07838470
• PubChem SID: 164307842
• PubChem CID: 16227048

CALCULATED PROPERTIES

• Acid pKa: 12.936359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0751333
• LogD (pH = 7.4): -0.7604222
• Log P: 1.039484
• Molar Refractivity: 57.0552 cm^3
• Polarizability: 22.19324 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.989

Product Information

• Purity: 95%