2-methyl-3-(pyridine-4-carbonyl)indolizine-1-carbaldehyde

• ChemBase ID: 228956
• Molecular Formular: C16H12N2O2
• Molecular Mass: 264.27868
• Monoisotopic Mass: 264.08987763
• SMILES: n12c(c(c(c1cccc2)C=O)C)C(=O)c1ccncc1
• Canonical SMILES: O=Cc1c2ccccn2c(c1C)C(=O)c1ccncc1
• InChI: InChI=1S/C16H12N2O2/c1-11-13(10-19)14-4-2-3-9-18(14)15(11)16(20)12-5-7-17-8-6-12/h2-10H,1H3
• InChIKey: ZABPRYGHMHCWCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(pyridine-4-carbonyl)indolizine-1-carbaldehyde
• IUPAC Traditional name: 2-methyl-3-(pyridine-4-carbonyl)indolizine-1-carbaldehyde
• Synonyms: 2-Methyl-3-(pyridine-4-carbonyl)-indolizine-1-carbaldehyde

Database IDs

• MDL Number: MFCD02707612
• PubChem SID: 164284866
• PubChem CID: 2322060

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.996165
• LogD (pH = 7.4): 1.9973501
• Log P: 1.9973652
• Molar Refractivity: 78.062 cm^3
• Polarizability: 29.276247 Å^3
• Polar Surface Area: 51.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%