3-(4-chlorobenzoyl)-2-methylindolizine-1-carbaldehyde

• ChemBase ID: 228935
• Molecular Formular: C17H12ClNO2
• Molecular Mass: 297.73568
• Monoisotopic Mass: 297.05565631
• SMILES: n12c(c(c(c1cccc2)C=O)C)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1c2ccccn2c(c1C)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H12ClNO2/c1-11-14(10-20)15-4-2-3-9-19(15)16(11)17(21)12-5-7-13(18)8-6-12/h2-10H,1H3
• InChIKey: YCTQBNZIWPJPTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobenzoyl)-2-methylindolizine-1-carbaldehyde
• IUPAC Traditional name: 3-(4-chlorobenzoyl)-2-methylindolizine-1-carbaldehyde
• Synonyms: 3-(4-Chloro-benzoyl)-2-methyl-indolizine-1-carbaldehyde

Database IDs

• MDL Number: MFCD04037801
• PubChem SID: 164284845
• PubChem CID: 2060559

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8190823
• LogD (pH = 7.4): 3.8190823
• Log P: 3.8190823
• Molar Refractivity: 85.0237 cm^3
• Polarizability: 32.034985 Å^3
• Polar Surface Area: 38.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%