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

• ChemBase ID: 101346
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: N1(c2cnc(C#N)cc2)CCCC1
• Canonical SMILES: N#Cc1ccc(cn1)N1CCCC1
• InChI: InChI=1S/C10H11N3/c11-7-9-3-4-10(8-12-9)13-5-1-2-6-13/h3-4,8H,1-2,5-6H2
• InChIKey: WBEGYGZFOINKIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidin-1-yl)pyridine-2-carbonitrile
• IUPAC Traditional name: 5-(pyrrolidin-1-yl)pyridine-2-carbonitrile
• Synonyms: 5-pyrrolidin-1-ylpyridine-2-carbonitrile; 5-(pyrrolidin-1-yl)pyridine-2-carbonitrile

Database IDs

• CAS Number: 160017-09-4
• MDL Number: MFCD09702372
• PubChem SID: 162087926
• PubChem CID: 10261572

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5113403
• LogD (pH = 7.4): 1.511361
• Log P: 1.5113612
• Molar Refractivity: 51.2203 cm^3
• Polarizability: 19.040485 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.303

Product Information

• Purity: 95%; 97%