ethyl 2-(4-bromophenyl)indolizine-1-carboxylate

• ChemBase ID: 40944
• Molecular Formular: C17H14BrNO2
• Molecular Mass: 344.20256
• Monoisotopic Mass: 343.02079069
• SMILES: c1(c(cn2c1cccc2)c1ccc(cc1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(cn2c1cccc2)c1ccc(cc1)Br
• InChI: InChI=1S/C17H14BrNO2/c1-2-21-17(20)16-14(12-6-8-13(18)9-7-12)11-19-10-4-3-5-15(16)19/h3-11H,2H2,1H3
• InChIKey: KUSFLFNCMBHEDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-bromophenyl)indolizine-1-carboxylate
• IUPAC Traditional name: ethyl 2-(4-bromophenyl)indolizine-1-carboxylate
• Synonyms: Ethyl 2-(4-bromophenyl)-1-indolizinecarboxylate

Database IDs

• MDL Number: MFCD07366544
• PubChem SID: 162045707
• PubChem CID: 2763725

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3860226
• LogD (pH = 7.4): 4.3860226
• Log P: 4.3860226
• Molar Refractivity: 87.6736 cm^3
• Polarizability: 34.72215 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C; 124-126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%