2-(4-methoxyphenyl)indolizine-3-carbaldehyde

• ChemBase ID: 78507
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: n12c(cc(c1C=O)c1ccc(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(cc1)c1cc2n(c1C=O)cccc2
• InChI: InChI=1S/C16H13NO2/c1-19-14-7-5-12(6-8-14)15-10-13-4-2-3-9-17(13)16(15)11-18/h2-11H,1H3
• InChIKey: KZACMKYODJGBGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)indolizine-3-carbaldehyde
• IUPAC Traditional name: 2-(4-methoxyphenyl)indolizine-3-carbaldehyde
• Synonyms: 2-(4-Methoxyphenyl)indolizine-3-carboxaldehyde

Database IDs

• CAS Number: 101624-26-4
• MDL Number: MFCD05178272
• PubChem SID: 162043273
• PubChem CID: 3800656

CALCULATED PROPERTIES

• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7318172
• LogD (pH = 7.4): 2.7318172
• Log P: 2.7318172
• Molar Refractivity: 76.2016 cm^3
• Polarizability: 30.287954 Å^3

PROPERTIES

Safety Information

• Storage Warning: Irritant