2-(pyrrolidin-1-yl)pyridine-3-carbonitrile hydrochloride

• ChemBase ID: 255123
• Molecular Formular: C10H12ClN3
• Molecular Mass: 209.67538
• Monoisotopic Mass: 209.07197508
• SMILES: c1(c(C#N)cccn1)N1CCCC1.Cl
• Canonical SMILES: N#Cc1cccnc1N1CCCC1.Cl
• InChI: InChI=1S/C10H11N3.ClH/c11-8-9-4-3-5-12-10(9)13-6-1-2-7-13;/h3-5H,1-2,6-7H2;1H
• InChIKey: AXYQOJLGGLWNSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)pyridine-3-carbonitrile hydrochloride
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)pyridine-3-carbonitrile hydrochloride
• Synonyms: 2-pyrrolidin-1-ylnicotinonitrile hydrochloride

Database IDs

• MDL Number: MFCD09971440
• PubChem SID: 164311033
• PubChem CID: 43810542

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7190379
• LogD (pH = 7.4): 1.7199568
• Log P: 1.7199684
• Molar Refractivity: 51.9058 cm^3
• Polarizability: 19.037281 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.623

Product Information

• Purity: 95%