2-(pyrrolidin-1-yl)pyridine-3-carbaldehyde

• ChemBase ID: 101769
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c1(N2CCCC2)c(C=O)cccn1
• Canonical SMILES: O=Cc1cccnc1N1CCCC1
• InChI: InChI=1S/C10H12N2O/c13-8-9-4-3-5-11-10(9)12-6-1-2-7-12/h3-5,8H,1-2,6-7H2
• InChIKey: FTACFSVJFQMXQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)pyridine-3-carbaldehyde
• Synonyms: 2-(1-pyrrolidinyl)nicotinaldehyde

Database IDs

• CAS Number: 690632-39-4
• MDL Number: MFCD05865136
• PubChem SID: 162087989
• PubChem CID: 2794763

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3471066
• LogD (pH = 7.4): 1.5725007
• Log P: 1.5763745
• Molar Refractivity: 52.7682 cm^3
• Polarizability: 19.101704 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%