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

• ChemBase ID: 75977
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1(c2cnc(cc2)C=O)CCCC1
• Canonical SMILES: O=Cc1ccc(cn1)N1CCCC1
• InChI: InChI=1S/C10H12N2O/c13-8-9-3-4-10(7-11-9)12-5-1-2-6-12/h3-4,7-8H,1-2,5-6H2
• InChIKey: VCDZKSRORJIVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidin-1-yl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 5-(pyrrolidin-1-yl)pyridine-2-carbaldehyde
• Synonyms: 5-pyrrolidin-1-ylpyridine-2-carbaldehyde; 5-(Pyrrolidin-1-yl)picolinaldehyde; 5-Pyrrolidin-1-ylpyridine-2-carboxaldehyde 97%

Database IDs

• CAS Number: 892501-98-3
• MDL Number: MFCD09702370
• PubChem SID: 162040895
• PubChem CID: 24229531

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6490618
• LogD (pH = 7.4): 1.6563662
• Log P: 1.6564602
• Molar Refractivity: 52.0695 cm^3
• Polarizability: 19.104967 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-102.5°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%