2-(2H-1,3-benzodioxol-5-yl)indolizine-3-carbaldehyde

• ChemBase ID: 78505
• Molecular Formular: C16H11NO3
• Molecular Mass: 265.26344
• Monoisotopic Mass: 265.07389322
• SMILES: n12c(c(c3ccc4c(c3)OCO4)cc1cccc2)C=O
• Canonical SMILES: O=Cc1c(cc2n1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H11NO3/c18-9-14-13(8-12-3-1-2-6-17(12)14)11-4-5-15-16(7-11)20-10-19-15/h1-9H,10H2
• InChIKey: XMLWUCQDJAEAPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)indolizine-3-carbaldehyde
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)indolizine-3-carbaldehyde
• Synonyms: 2-(1,3-Benzodioxol-5-yl)-3-formylindolizine; 5-(3-Formylindolizin-2-yl)-1,3-benzodioxole; 2-(1,3-Benzodioxol-5-yl)indolizine-3-carboxaldehyde

Database IDs

• CAS Number: 893612-89-0
• MDL Number: MFCD08056205
• PubChem SID: 162043271
• PubChem CID: 16740474

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.512722
• LogD (pH = 7.4): 2.512722
• Log P: 2.512722
• Molar Refractivity: 75.5053 cm^3
• Polarizability: 30.18005 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant