1-benzyl-1H-pyrrole-3,4-dicarboxylic acid

• ChemBase ID: 78170
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: n1(cc(c(c1)C(=O)O)C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)c1cn(cc1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C13H11NO4/c15-12(16)10-7-14(8-11(10)13(17)18)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,15,16)(H,17,18)
• InChIKey: JIDODOMERXIGRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-pyrrole-3,4-dicarboxylic acid
• IUPAC Traditional name: 1-benzylpyrrole-3,4-dicarboxylic acid
• Synonyms: 1-Benzyl-3,4-dicarboxy-1H-pyrrole; 1-Benzyl-1H-pyrrole-3,4-dicarboxylic acid

Database IDs

• CAS Number: 86731-90-0
• PubChem SID: 162042984
• PubChem CID: 12958482

CALCULATED PROPERTIES

• Acid pKa: 3.6520174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1213431
• LogD (pH = 7.4): -3.3617544
• Log P: 2.3164449
• Molar Refractivity: 64.8385 cm^3
• Polarizability: 24.103928 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-218°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant