(E)-N-{[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene}hydroxylamine

• ChemBase ID: 230980
• Molecular Formular: C17H13FN2O2
• Molecular Mass: 296.2957232
• Monoisotopic Mass: 296.09610589
• SMILES: n12c(c(c(c1cccc2)/C=N/O)C)C(=O)c1ccc(cc1)F
• Canonical SMILES: O/N=C/c1c2ccccn2c(c1C)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H13FN2O2/c1-11-14(10-19-22)15-4-2-3-9-20(15)16(11)17(21)12-5-7-13(18)8-6-12/h2-10,22H,1H3/b19-10+
• InChIKey: ZBSFTGROEDEBPP-VXLYETTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene}hydroxylamine
• Synonyms: 3-(4-Fluoro-benzoyl)-2-methyl-indolizine-1-carbaldehyde oxime

Database IDs

• MDL Number: MFCD03952349
• PubChem SID: 164286890
• PubChem CID: 6904896

CALCULATED PROPERTIES

• Acid pKa: 9.68437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3671248
• LogD (pH = 7.4): 3.3649771
• Log P: 3.3672194
• Molar Refractivity: 84.257 cm^3
• Polarizability: 31.170452 Å^3
• Polar Surface Area: 54.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.645

Product Information

• Purity: 95%