2-[5-(ethoxycarbonyl)-1-methyl-1H-pyrrole-3-carbonyl]benzoic acid

• ChemBase ID: 42481
• Molecular Formular: C16H15NO5
• Molecular Mass: 301.294
• Monoisotopic Mass: 301.09502259
• SMILES: c1(cc(n(c1)C)C(=O)OCC)C(=O)c1c(C(=O)O)cccc1
• Canonical SMILES: CCOC(=O)c1cc(cn1C)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C16H15NO5/c1-3-22-16(21)13-8-10(9-17(13)2)14(18)11-6-4-5-7-12(11)15(19)20/h4-9H,3H2,1-2H3,(H,19,20)
• InChIKey: NSBVSILGKAWZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(ethoxycarbonyl)-1-methyl-1H-pyrrole-3-carbonyl]benzoic acid
• IUPAC Traditional name: 2-[5-(ethoxycarbonyl)-1-methylpyrrole-3-carbonyl]benzoic acid
• Synonyms: 2-{[5-(ethoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]carbonyl}benzenecarboxylic acid; 2-{[5-(Ethoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]carbonyl}benzoic acid; 2-{[5-(Ethoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]-carbonyl}benzenecarboxylic acid

Database IDs

• CAS Number: 120562-90-5
• MDL Number: MFCD06200987
• PubChem SID: 162047244
• PubChem CID: 2764448

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.4042172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59048724
• LogD (pH = 7.4): -0.7278179
• Log P: 2.674028
• Molar Refractivity: 80.1966 cm^3
• Polarizability: 30.09242 Å^3
• Polar Surface Area: 85.6 Å^2

PROPERTIES

Physical Property

• Melting Point: 183 - 186 °C; 183-186°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%