2-(piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 41487
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1(c(cccn1)C#N)N1CCCCC1
• Canonical SMILES: N#Cc1cccnc1N1CCCCC1
• InChI: InChI=1S/C11H13N3/c12-9-10-5-4-6-13-11(10)14-7-2-1-3-8-14/h4-6H,1-3,7-8H2
• InChIKey: QSVJDHRFGUCEDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(piperidin-1-yl)pyridine-3-carbonitrile
• Synonyms: 2-(Piperidin-1-yl)nicotinonitrile; 2-Piperidinonicotinonitrile; 2-piperidin-1-ylnicotinonitrile

Database IDs

• CAS Number: 34595-23-8
• MDL Number: MFCD04113613
• PubChem SID: 162046250
• PubChem CID: 2763979

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1636066
• LogD (pH = 7.4): 2.1645253
• Log P: 2.1645372
• Molar Refractivity: 56.5068 cm^3
• Polarizability: 20.879498 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): 2.182

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%