3-(piperidin-4-yl)benzonitrile

• ChemBase ID: 52582
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: c1(cccc(c1)C1CCNCC1)C#N
• Canonical SMILES: N#Cc1cccc(c1)C1CCNCC1
• InChI: InChI=1S/C12H14N2/c13-9-10-2-1-3-12(8-10)11-4-6-14-7-5-11/h1-3,8,11,14H,4-7H2
• InChIKey: CSINBIMKXOMGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-yl)benzonitrile
• IUPAC Traditional name: 3-(piperidin-4-yl)benzonitrile
• Synonyms: 3-(Piperidin-4-yl)benzonitrile; 3-Piperidin-4-yl-benzonitrile

Database IDs

• CAS Number: 370864-72-5
• MDL Number: MFCD03839908
• PubChem SID: 162057345
• PubChem CID: 21448166

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2866551
• LogD (pH = 7.4): -0.61575353
• Log P: 1.9344069
• Molar Refractivity: 57.2006 cm^3
• Polarizability: 22.1073 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%