methyl 4-hydroxy-5-oxo-1-(pyridin-2-ylmethyl)-2,5-dihydro-1H-pyrrole-3-carboxylate

• ChemBase ID: 41181
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: C1(=C(C(=O)N(C1)Cc1ncccc1)O)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(O)C(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C12H12N2O4/c1-18-12(17)9-7-14(11(16)10(9)15)6-8-4-2-3-5-13-8/h2-5,15H,6-7H2,1H3
• InChIKey: HSSIGRDBUFVJTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-5-oxo-1-(pyridin-2-ylmethyl)-2,5-dihydro-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-5-oxo-1-(pyridin-2-ylmethyl)-2H-pyrrole-3-carboxylate
• Synonyms: Methyl 4-hydroxy-5-oxo-1-(2-pyridinylmethyl)-2,5-dihydro-1H-pyrrole-3-carboxylate

Database IDs

• MDL Number: MFCD03791209
• PubChem SID: 162045944
• PubChem CID: 54678797

CALCULATED PROPERTIES

• Acid pKa: 6.0488396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45295277
• LogD (pH = 7.4): -1.69878
• Log P: -0.4164095
• Molar Refractivity: 62.7631 cm^3
• Polarizability: 24.018211 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 149 °C; 148-149°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%