methyl 7-hydroxy-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylate

• ChemBase ID: 249404
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c1(c2n(c(=O)cc1O)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(O)cc(=O)n2c1CCC2
• InChI: InChI=1S/C10H11NO4/c1-15-10(14)9-6-3-2-4-11(6)8(13)5-7(9)12/h5,12H,2-4H2,1H3
• InChIKey: FFBGMQGVKHQEEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-hydroxy-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylate
• IUPAC Traditional name: methyl 7-hydroxy-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
• Synonyms: methyl 7-hydroxy-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylate

Database IDs

• CAS Number: 37704-45-3
• MDL Number: MFCD06655779
• PubChem SID: 164305314
• PubChem CID: 54694252

CALCULATED PROPERTIES

• Acid pKa: 6.790963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11479956
• LogD (pH = 7.4): -0.79717106
• Log P: -0.093132116
• Molar Refractivity: 54.2141 cm^3
• Polarizability: 19.894258 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.867

Product Information

• Purity: 95%