4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 42479
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1(cc([nH]c1)C(=O)O)C(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C13H11NO3/c1-8-2-4-9(5-3-8)12(15)10-6-11(13(16)17)14-7-10/h2-7,14H,1H3,(H,16,17)
• InChIKey: IIYIMZHXXGPZGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-(4-Methylbenzoyl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD05663824
• PubChem SID: 162047242
• PubChem CID: 2764447

CALCULATED PROPERTIES

• Acid pKa: 3.5932055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7015784
• LogD (pH = 7.4): -0.74186957
• Log P: 2.6034884
• Molar Refractivity: 63.5672 cm^3
• Polarizability: 23.791616 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249 °C; 247-249°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%