4-(2-carboxybenzoyl)-1-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 42477
• Molecular Formular: C14H11NO5
• Molecular Mass: 273.24084
• Monoisotopic Mass: 273.06372246
• SMILES: c1(cc(n(c1)C)C(=O)O)C(=O)c1c(C(=O)O)cccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)c1cn(c(c1)C(=O)O)C
• InChI: InChI=1S/C14H11NO5/c1-15-7-8(6-11(15)14(19)20)12(16)9-4-2-3-5-10(9)13(17)18/h2-7H,1H3,(H,17,18)(H,19,20)
• InChIKey: FMHPKFIOWAEFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-carboxybenzoyl)-1-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(2-carboxybenzoyl)-1-methylpyrrole-2-carboxylic acid
• Synonyms: 4-(2-Carboxybenzoyl)-1-methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD05663822
• PubChem SID: 162047240
• PubChem CID: 2764445

CALCULATED PROPERTIES

• Acid pKa: 3.091154
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2183833
• LogD (pH = 7.4): -4.8382597
• Log P: 1.971326
• Molar Refractivity: 70.6789 cm^3
• Polarizability: 26.192032 Å^3
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 222 °C; 221-222°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%