1H-pyrrole-3,4-dicarboxylic acid

• ChemBase ID: 263568
• Molecular Formular: C6H5NO4
• Molecular Mass: 155.1082
• Monoisotopic Mass: 155.02185765
• SMILES: c1(c(C(=O)O)c[nH]c1)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]cc1C(=O)O
• InChI: InChI=1S/C6H5NO4/c8-5(9)3-1-7-2-4(3)6(10)11/h1-2,7H,(H,8,9)(H,10,11)
• InChIKey: JFVDNCRMBALUKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrole-3,4-dicarboxylic acid
• IUPAC Traditional name: 1H-pyrrole-3,4-dicarboxylic acid
• Synonyms: 1H-pyrrole-3,4-dicarboxylic acid

Database IDs

• MDL Number: MFCD03931632
• PubChem SID: 164319478
• PubChem CID: 361843

CALCULATED PROPERTIES

• Acid pKa: 3.6563048
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0621612
• LogD (pH = 7.4): -5.3043036
• Log P: 0.36829576
• Molar Refractivity: 35.3292 cm^3
• Polarizability: 12.917261 Å^3
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 311 - 313°C
• Hydrophobicity(logP): -0.473

Product Information

• Purity: 95%