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

• ChemBase ID: 40828
• Molecular Formular: C18H17NO2
• Molecular Mass: 279.33308
• Monoisotopic Mass: 279.12592879
• SMILES: c1(c(cn2c1cccc2)c1ccc(cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(cn2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C18H17NO2/c1-3-21-18(20)17-15(14-9-7-13(2)8-10-14)12-19-11-5-4-6-16(17)19/h4-12H,3H2,1-2H3
• InChIKey: JWLUGUDRRNOLMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02185989
• PubChem SID: 162045591
• PubChem CID: 2763671

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1306915
• LogD (pH = 7.4): 4.1306915
• Log P: 4.1306915
• Molar Refractivity: 85.092 cm^3
• Polarizability: 33.914906 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121 °C; 119-121°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%