2-(pyrrolidin-1-yl)pyridine-4-carbaldehyde

• ChemBase ID: 92205
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: n1ccc(cc1N1CCCC1)C=O
• Canonical SMILES: O=Cc1ccnc(c1)N1CCCC1
• InChI: InChI=1S/C10H12N2O/c13-8-9-3-4-11-10(7-9)12-5-1-2-6-12/h3-4,7-8H,1-2,5-6H2
• InChIKey: QPKFMHRNVDJMLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)pyridine-4-carbaldehyde
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)pyridine-4-carbaldehyde
• Synonyms: 2-pyrrolidin-1-ylisonicotinaldehyde; 2-(Pyrrolidin-1-yl)pyridine-4-carboxaldehyde; 2-(Pyrrolidin-1-yl)isonicotinaldehyde 97%

Database IDs

• CAS Number: 898289-23-1
• MDL Number: MFCD08690286
• PubChem SID: 162078903
• PubChem CID: 18525845

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5367184
• LogD (pH = 7.4): 1.5758505
• Log P: 1.5763745
• Molar Refractivity: 52.7682 cm^3
• Polarizability: 19.100958 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70.5°C

Safety Information

• Storage Warning: Toxic/Corrosive

Product Information

• Purity: 97%