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

• ChemBase ID: 228951
• Molecular Formular: C17H12FNO2
• Molecular Mass: 281.2810832
• Monoisotopic Mass: 281.08520685
• SMILES: n12c(c(c(c1cccc2)C=O)C)C(=O)c1ccc(cc1)F
• Canonical SMILES: O=Cc1c2ccccn2c(c1C)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H12FNO2/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: PMCPFWPFWORCTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03147294
• PubChem SID: 164284861
• PubChem CID: 1991427

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3577397
• LogD (pH = 7.4): 3.3577397
• Log P: 3.3577397
• Molar Refractivity: 80.4353 cm^3
• Polarizability: 29.817799 Å^3
• Polar Surface Area: 38.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 3.901

Product Information

• Purity: 95%