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

• ChemBase ID: 54168
• Molecular Formular: C7H5NO3
• Molecular Mass: 151.1195
• Monoisotopic Mass: 151.02694303
• SMILES: c1c([nH]c2c1occ2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)cco2
• InChI: InChI=1S/C7H5NO3/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
• InChIKey: MMAIBGHDBYQYDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H-furo[3,2-b]pyrrole-5-carboxylic acid
• IUPAC Traditional name: 4H-furo[3,2-b]pyrrole-5-carboxylic acid
• Synonyms: 4H-Furo[3,2-b]pyrrole-5-carboxylic acid

Database IDs

• CAS Number: 67268-37-5
• MDL Number: MFCD07368660
• PubChem SID: 162058931
• PubChem CID: 7141881

CALCULATED PROPERTIES

• Acid pKa: 3.5684826
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1062522
• LogD (pH = 7.4): -2.5274513
• Log P: 0.8192385
• Molar Refractivity: 36.6691 cm^3
• Polarizability: 14.769625 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.077
• Hydrophobicity(logP): 1.517

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95%+; 95+%
• Classification: Derivatives & analogs of Natural Compounds