2-(pyridin-3-yl)pyrrolidine-1-carbaldehyde

• ChemBase ID: 169424
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c1cncc(c1)C1CCCN1C=O
• Canonical SMILES: O=CN1CCCC1c1cccnc1
• InChI: InChI=1S/C10H12N2O/c13-8-12-6-2-4-10(12)9-3-1-5-11-7-9/h1,3,5,7-8,10H,2,4,6H2
• InChIKey: GQLSEYOOXBRDFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)pyrrolidine-1-carbaldehyde
• IUPAC Traditional name: 2-(pyridin-3-yl)pyrrolidine-1-carbaldehyde
• Synonyms: N-Formyl-2-[3-Pyridyl]pyrrolidine; 2-(3-Pyridinyl)-1-pyrrolidinecarboxaldehyde; N-Formylnornicotine

Database IDs

• CAS Number: 3000-81-5
• PubChem SID: 162263556
• PubChem CID: 528369

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.27212498
• LogD (pH = 7.4): 0.3397771
• Log P: 0.3407303
• Molar Refractivity: 49.4357 cm^3
• Polarizability: 19.111328 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Clear Pale Yellow Oil

Safety Information

• Storage Condition: Refrigerator