1,2-diethyl indolizine-1,2-dicarboxylate

• ChemBase ID: 40288
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: c1(c(c2n(c1)cccc2)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn2c(c1C(=O)OCC)cccc2
• InChI: InChI=1S/C14H15NO4/c1-3-18-13(16)10-9-15-8-6-5-7-11(15)12(10)14(17)19-4-2/h5-9H,3-4H2,1-2H3
• InChIKey: JTTAWMDQYRFFTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-diethyl indolizine-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-diethyl indolizine-1,2-dicarboxylate
• Synonyms: Diethyl 1,2-indolizinedicarboxylate

Database IDs

• CAS Number: 14174-98-2
• MDL Number: MFCD02082815
• PubChem SID: 162045051
• PubChem CID: 343239

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3303297
• LogD (pH = 7.4): 2.3303297
• Log P: 2.3303297
• Molar Refractivity: 71.6885 cm^3
• Polarizability: 27.400478 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C; 84-86°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%