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

• ChemBase ID: 54167
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: c1c([nH]c2c1occ2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)cco2
• InChI: InChI=1S/C8H7NO3/c1-11-8(10)6-4-7-5(9-6)2-3-12-7/h2-4,9H,1H3
• InChIKey: LIIJOCBTGRORSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4H-furo[3,2-b]pyrrole-5-carboxylate
• IUPAC Traditional name: methyl 4H-furo[3,2-b]pyrrole-5-carboxylate
• Synonyms: 4H-Furo[3,2-b]pyrrole-5-carboxylic acid methyl ester; methyl 4H-furo[3,2-b]pyrrole-5-carboxylate; 5-(Methoxycarbonyl)-4H-furo[3,2-b]pyrrole; Methyl 4H-furo[3,2-b]pyrrole-5-carboxylate 97%

Database IDs

• CAS Number: 77484-99-2
• MDL Number: MFCD06797487
• PubChem SID: 162058930
• PubChem CID: 5082263

CALCULATED PROPERTIES

• Acid pKa: 10.018911
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.165121
• LogD (pH = 7.4): 1.1642174
• Log P: 1.1651325
• Molar Refractivity: 41.4382 cm^3
• Polarizability: 16.854216 Å^3
• Polar Surface Area: 55.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C; 138-140°C
• Hydrophobicity(logP): 1.895

Safety Information

• Storage Warning: Harmful/Toxic; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95%+; 95+%; 97%