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

• ChemBase ID: 87963
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: n1(c(cc2c1cco2)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc2c(n1C)cco2
• InChI: InChI=1S/C8H7NO3/c1-9-5-2-3-12-7(5)4-6(9)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: ITEWRYWRNQCNHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4H-furo[3,2-b]pyrrole-5-carboxylic acid
• IUPAC Traditional name: 4-methylfuro[3,2-b]pyrrole-5-carboxylic acid
• Synonyms: 4-methyl-4H-furo[3,2-b]pyrrole-5-carboxylic acid; 5-Carboxy-4-methyl-4H-furo[3,2-b]pyrrole; 4-Methyl-4H-furo[3,2-b]pyrrole-5-carboxylic acid, tech

Database IDs

• CAS Number: 117613-30-6
• MDL Number: MFCD07772855
• PubChem SID: 162075003
• PubChem CID: 7164641

CALCULATED PROPERTIES

• Acid pKa: 3.355488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0871698
• LogD (pH = 7.4): -2.3708308
• Log P: 1.0429145
• Molar Refractivity: 41.5658 cm^3
• Polarizability: 16.523739 Å^3
• Polar Surface Area: 55.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >200°C

Safety Information

• Storage Warning: Harmful

Product Information

• Classification: Derivatives & analogs of Natural Compounds