2-(piperidin-1-yl)pyridine-4-carbonitrile

• ChemBase ID: 40636
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1cnc(cc1C#N)N1CCCCC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCCCC1
• InChI: InChI=1S/C11H13N3/c12-9-10-4-5-13-11(8-10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2
• InChIKey: RCMZEWFYJLACAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(piperidin-1-yl)pyridine-4-carbonitrile
• Synonyms: 2-piperidin-1-ylisonicotinonitrile; 2-Piperidinoisonicotinonitrile; 2-(Piperidin-1-yl)pyridine-4-carbonitrile; 4-Cyano-2-(piperidin-1-yl)pyridine; 2-(Piperidin-1-yl)isonicotinonitrile 97%

Database IDs

• CAS Number: 127680-89-1
• MDL Number: MFCD06200992
• PubChem SID: 162045399
• PubChem CID: 477653

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1643436
• LogD (pH = 7.4): 2.1645346
• Log P: 2.1645372
• Molar Refractivity: 56.5068 cm^3
• Polarizability: 20.87748 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-57.5°C; 58 - 60 °C; 58-60°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%