4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 42474
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1(cc([nH]c1)C(=O)O)C(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C13H11NO4/c1-18-10-4-2-3-8(5-10)12(15)9-6-11(13(16)17)14-7-9/h2-7,14H,1H3,(H,16,17)
• InChIKey: FVPSRHTWXLDYEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-(3-Methoxybenzoyl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD05663819
• PubChem SID: 162047237
• PubChem CID: 2764442

CALCULATED PROPERTIES

• Molar Refractivity: 64.9892 cm^3
• Polarizability: 24.569122 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.5931964
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.030476952
• LogD (pH = 7.4): -1.4129639
• Log P: 1.9323957

PROPERTIES

Physical Property

• Melting Point: 163 - 166 °C; 163-166°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%