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

• ChemBase ID: 78509
• Molecular Formular: C15H10ClNO
• Molecular Mass: 255.699
• Monoisotopic Mass: 255.04509163
• SMILES: n12ccccc1cc(c2C=O)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1c(cc2n1cccc2)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H10ClNO/c16-12-6-4-11(5-7-12)14-9-13-3-1-2-8-17(13)15(14)10-18/h1-10H
• InChIKey: BHZHIJDNUJCYFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)indolizine-3-carbaldehyde
• IUPAC Traditional name: 2-(4-chlorophenyl)indolizine-3-carbaldehyde
• Synonyms: 2-(4-Chlorophenyl)indolizine-3-carboxaldehyde

Database IDs

• CAS Number: 558424-57-0
• MDL Number: MFCD05178248
• PubChem SID: 162043275
• PubChem CID: 3739820

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4935334
• LogD (pH = 7.4): 3.4935334
• Log P: 3.4935334
• Molar Refractivity: 74.5432 cm^3
• Polarizability: 29.603529 Å^3
• Polar Surface Area: 21.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant