3-benzoyl-2-methylindolizine-1-carbaldehyde

• ChemBase ID: 228933
• Molecular Formular: C17H13NO2
• Molecular Mass: 263.29062
• Monoisotopic Mass: 263.09462866
• SMILES: n12c(c(c(c1cccc2)C=O)C)C(=O)c1ccccc1
• Canonical SMILES: O=Cc1c(C)c(n2c1cccc2)C(=O)c1ccccc1
• InChI: InChI=1S/C17H13NO2/c1-12-14(11-19)15-9-5-6-10-18(15)16(12)17(20)13-7-3-2-4-8-13/h2-11H,1H3
• InChIKey: HCHKTMRPVVOSNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-2-methylindolizine-1-carbaldehyde
• IUPAC Traditional name: 3-benzoyl-2-methylindolizine-1-carbaldehyde
• Synonyms: 3-Benzoyl-2-methyl-indolizine-1-carbaldehyde

Database IDs

• MDL Number: MFCD03952688
• PubChem SID: 164284843
• PubChem CID: 2060443

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2150376
• LogD (pH = 7.4): 3.2150376
• Log P: 3.2150376
• Molar Refractivity: 80.2189 cm^3
• Polarizability: 30.191895 Å^3
• Polar Surface Area: 38.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.749

Product Information

• Purity: 95%