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

• ChemBase ID: 90557
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1c(cccc1N1CCCC1)C#N
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC1
• InChI: InChI=1S/C10H11N3/c11-8-9-4-3-5-10(12-9)13-6-1-2-7-13/h3-5H,1-2,6-7H2
• InChIKey: KUVMTKFDWSRABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidin-1-yl)pyridine-2-carbonitrile
• IUPAC Traditional name: 6-(pyrrolidin-1-yl)pyridine-2-carbonitrile
• Synonyms: 6-pyrrolidin-1-ylpyridine-2-carbonitrile; 6-(Pyrrolidin-1-yl)pyridine-2-carbonitrile 97%

Database IDs

• CAS Number: 160017-13-0
• MDL Number: MFCD09064948
• PubChem SID: 162077354
• PubChem CID: 10329785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.10551
• LogD (pH = 7.4): 2.105815
• Log P: 2.1058187
• Molar Refractivity: 51.5338 cm^3
• Polarizability: 19.04136 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-74°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%