5-formyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 285832
• Molecular Formular: C6H5NO3
• Molecular Mass: 139.1088
• Monoisotopic Mass: 139.02694303
• SMILES: c1([nH]c(cc1)C=O)C(=O)O
• Canonical SMILES: O=Cc1ccc([nH]1)C(=O)O
• InChI: InChI=1S/C6H5NO3/c8-3-4-1-2-5(7-4)6(9)10/h1-3,7H,(H,9,10)
• InChIKey: RHYXVCZQDGPFBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 5-formyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 5-formyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09754206
• PubChem SID: 180671363
• PubChem CID: 15160089

CALCULATED PROPERTIES

• Acid pKa: 3.5801623
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.65126
• LogD (pH = 7.4): -3.0863202
• Log P: 0.26321742
• Molar Refractivity: 34.412 cm^3
• Polarizability: 12.377532 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.501

Product Information

• Purity: 95%