ethyl 4H-furo[3,2-b]pyrrole-5-carboxylate

• ChemBase ID: 22395
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: [nH]1c2c(cc1C(=O)OCC)occ2
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)cco2
• InChI: InChI=1S/C9H9NO3/c1-2-12-9(11)7-5-8-6(10-7)3-4-13-8/h3-5,10H,2H2,1H3
• InChIKey: NNABKJKQNGGLKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4H-furo[3,2-b]pyrrole-5-carboxylate
• IUPAC Traditional name: ethyl 4H-furo[3,2-b]pyrrole-5-carboxylate
• Synonyms: Ethyl furo[3,2-b]pyrrole-5-carboxylate

Database IDs

• CAS Number: 67268-37-5
• MDL Number: MFCD06761680
• PubChem SID: 160985702
• PubChem CID: 12733395

CALCULATED PROPERTIES

• Acid pKa: 7.7500343
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5198044
• LogD (pH = 7.4): 1.3847187
• Log P: 1.5219405
• Molar Refractivity: 46.1868 cm^3
• Polarizability: 18.68515 Å^3
• Polar Surface Area: 55.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false

Product Information

• Purity: 97%