2-phenylindolizine-3-carbaldehyde

• ChemBase ID: 228923
• Molecular Formular: C15H11NO
• Molecular Mass: 221.25394
• Monoisotopic Mass: 221.08406398
• SMILES: n12c(c(cc1cccc2)c1ccccc1)C=O
• Canonical SMILES: O=Cc1c(cc2n1cccc2)c1ccccc1
• InChI: InChI=1S/C15H11NO/c17-11-15-14(12-6-2-1-3-7-12)10-13-8-4-5-9-16(13)15/h1-11H
• InChIKey: HXCCGUNEMZFUFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylindolizine-3-carbaldehyde
• IUPAC Traditional name: 2-phenylindolizine-3-carbaldehyde
• Synonyms: 2-phenylindolizine-3-carbaldehyde

Database IDs

• CAS Number: 3672-41-1
• MDL Number: MFCD01815665
• PubChem SID: 164284833
• PubChem CID: 818143

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8894887
• LogD (pH = 7.4): 2.8894887
• Log P: 2.8894887
• Molar Refractivity: 69.7384 cm^3
• Polarizability: 27.83816 Å^3
• Polar Surface Area: 21.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 3.868

Product Information

• Purity: 95%