6-(pyrrolidin-3-yl)pyridine-3-carbaldehyde

• ChemBase ID: 814053
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c1c(cnc(c1)C1CNCC1)C=O
• Canonical SMILES: O=Cc1ccc(nc1)C1CNCC1
• InChI: InChI=1S/C10H12N2O/c13-7-8-1-2-10(12-5-8)9-3-4-11-6-9/h1-2,5,7,9,11H,3-4,6H2
• InChIKey: OZVVANBBZZFBID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidin-3-yl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(pyrrolidin-3-yl)pyridine-3-carbaldehyde
• Synonyms: 6-(pyrrolidin-3-yl)nicotinaldehyde

Database IDs

• CAS Number: 1196156-37-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8203747
• LogD (pH = 7.4): -2.443885
• Log P: 0.41436258
• Molar Refractivity: 50.7532 cm^3
• Polarizability: 19.40842 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%