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

• ChemBase ID: 92824
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1ccc(cc1N1CCCC1)C#N
• Canonical SMILES: N#Cc1ccnc(c1)N1CCCC1
• InChI: InChI=1S/C10H11N3/c11-8-9-3-4-12-10(7-9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2
• InChIKey: POKSKCURNRHWPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)pyridine-4-carbonitrile
• Synonyms: 2-pyrrolidin-1-ylisonicotinonitrile; 2-(Pyrrolidin-1-yl)isonicotinonitrile 97%

Database IDs

• CAS Number: 127680-87-9
• MDL Number: MFCD08435908
• PubChem SID: 162079522
• PubChem CID: 14640855

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.719775
• LogD (pH = 7.4): 1.719966
• Log P: 1.7199684
• Molar Refractivity: 51.9058 cm^3
• Polarizability: 19.035273 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C; 78.5-80.5°C
• Hydrophobicity(logP): 1.623

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%