methyl 4-benzoyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 41586
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1(cc([nH]c1)C(=O)OC)C(=O)c1ccccc1
• Canonical SMILES: COC(=O)c1[nH]cc(c1)C(=O)c1ccccc1
• InChI: InChI=1S/C13H11NO3/c1-17-13(16)11-7-10(8-14-11)12(15)9-5-3-2-4-6-9/h2-8,14H,1H3
• InChIKey: BIDNYJAGIABSOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-benzoyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 4-benzoyl-1H-pyrrole-2-carboxylate
• Synonyms: Methyl 4-benzoyl-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 34628-36-9
• MDL Number: MFCD00141908
• PubChem SID: 162046349
• PubChem CID: 2764013

CALCULATED PROPERTIES

• Acid pKa: 9.490685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4359183
• LogD (pH = 7.4): 2.432582
• Log P: 2.435961
• Molar Refractivity: 63.2951 cm^3
• Polarizability: 24.117662 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151 °C; 149-151°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%