methyl 6H-furo[2,3-b]pyrrole-5-carboxylate

• ChemBase ID: 54169
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: [nH]1c(cc2c1occ2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)occ2
• InChI: InChI=1S/C8H7NO3/c1-11-8(10)6-4-5-2-3-12-7(5)9-6/h2-4,9H,1H3
• InChIKey: DIXOWBBVDPNRHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6H-furo[2,3-b]pyrrole-5-carboxylate
• IUPAC Traditional name: methyl 6H-furo[2,3-b]pyrrole-5-carboxylate
• Synonyms: 6H-Furo[2,3-b]pyrrole-5-carboxylic acid methyl ester

Database IDs

• CAS Number: 201019-27-4
• MDL Number: MFCD11052464
• PubChem SID: 162058932
• PubChem CID: 15877799

CALCULATED PROPERTIES

• Acid pKa: 6.4474583
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.373854
• LogD (pH = 7.4): 0.73776823
• Log P: 1.41433
• Molar Refractivity: 40.5786 cm^3
• Polarizability: 16.206394 Å^3
• Polar Surface Area: 55.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%+