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

• ChemBase ID: 40866
• Molecular Formular: C12H13NO4S
• Molecular Mass: 267.30092
• Monoisotopic Mass: 267.0565289
• SMILES: C1(=C(C(=O)N(C1)Cc1sccc1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(O)C(=O)N(C1)Cc1cccs1
• InChI: InChI=1S/C12H13NO4S/c1-2-17-12(16)9-7-13(11(15)10(9)14)6-8-4-3-5-18-8/h3-5,14H,2,6-7H2,1H3
• InChIKey: LCDLJTYTVMVKMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-5-oxo-1-(thiophen-2-ylmethyl)-2,5-dihydro-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-5-oxo-1-(thiophen-2-ylmethyl)-2H-pyrrole-3-carboxylate
• Synonyms: Ethyl 4-hydroxy-5-oxo-1-(2-thienylmethyl)-2,5-dihydro-1H-pyrrole-3-carboxylate

Database IDs

• CAS Number: 131436-78-7
• MDL Number: MFCD03791192
• PubChem SID: 162045629
• PubChem CID: 54678796

CALCULATED PROPERTIES

• Acid pKa: 6.210658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0103507
• LogD (pH = 7.4): -0.12699354
• Log P: 1.0875838
• Molar Refractivity: 67.0807 cm^3
• Polarizability: 25.442078 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%