3-(piperidin-1-yl)benzonitrile

• ChemBase ID: 88998
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: N#Cc1cc(ccc1)N1CCCCC1
• Canonical SMILES: N#Cc1cccc(c1)N1CCCCC1
• InChI: InChI=1S/C12H14N2/c13-10-11-5-4-6-12(9-11)14-7-2-1-3-8-14/h4-6,9H,1-3,7-8H2
• InChIKey: IMEMJQTXKKOYGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-yl)benzonitrile
• IUPAC Traditional name: 3-(piperidin-1-yl)benzonitrile
• Synonyms: 3-piperidin-1-ylbenzonitrile; 3-Piperidin-1-ylbenzonitrile 97%

Database IDs

• CAS Number: 175696-74-9
• MDL Number: MFCD07368527
• PubChem SID: 162075884
• PubChem CID: 7060566

CALCULATED PROPERTIES

• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7833295
• LogD (pH = 7.4): 2.7876961
• Log P: 2.787752
• Molar Refractivity: 58.3502 cm^3
• Polarizability: 21.78924 Å^3

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%