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

• ChemBase ID: 101214
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c1(nc(C=O)ccc1)N1CCCC1
• Canonical SMILES: O=Cc1cccc(n1)N1CCCC1
• InChI: InChI=1S/C10H12N2O/c13-8-9-4-3-5-10(11-9)12-6-1-2-7-12/h3-5,8H,1-2,6-7H2
• InChIKey: SZOZYXCTOMKVTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidin-1-yl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 6-(pyrrolidin-1-yl)pyridine-2-carbaldehyde
• Synonyms: 6-pyrrolidin-1-ylpyridine-2-carbaldehyde

Database IDs

• CAS Number: 230618-24-3
• MDL Number: MFCD08435859
• PubChem SID: 162087905
• PubChem CID: 10821162

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1601372
• LogD (pH = 7.4): 2.2496452
• Log P: 2.2509177
• Molar Refractivity: 52.383 cm^3
• Polarizability: 19.105625 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%