4-(piperidin-4-yl)benzonitrile hydrochloride

• ChemBase ID: 293559
• Molecular Formular: C12H15ClN2
• Molecular Mass: 222.7139
• Monoisotopic Mass: 222.09237617
• SMILES: N#Cc1ccc(C2CCNCC2)cc1.Cl
• Canonical SMILES: N#Cc1ccc(cc1)C1CCNCC1.Cl
• InChI: InChI=1S/C12H14N2.ClH/c13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;/h1-4,12,14H,5-8H2;1H
• InChIKey: WKZCFNFGOOKBNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 162997-34-4
• MDL Number: MFCD08544124
• PubChem SID: 180679090
• PubChem CID: 19391618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2867477
• LogD (pH = 7.4): -0.6173188
• Log P: 1.9344069
• Molar Refractivity: 57.2006 cm^3
• Polarizability: 22.107038 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%