methyl 5-acetyl-4-bromo-1H-pyrrole-2-carboxylate

• ChemBase ID: 71426
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: c1(cc([nH]c1C(=O)C)C(=O)OC)Br
• Canonical SMILES: COC(=O)c1cc(c([nH]1)C(=O)C)Br
• InChI: InChI=1S/C8H8BrNO3/c1-4(11)7-5(9)3-6(10-7)8(12)13-2/h3,10H,1-2H3
• InChIKey: IECZBSNUKCUXBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-acetyl-4-bromo-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 5-acetyl-4-bromo-1H-pyrrole-2-carboxylate
• Synonyms: Methyl 5-acetyl-4-bromo-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 157425-54-2
• MDL Number: MFCD22383940
• PubChem SID: 162037016
• PubChem CID: 10890186

CALCULATED PROPERTIES

• Acid pKa: 7.7302394
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2207739
• LogD (pH = 7.4): 1.0806286
• Log P: 1.2230092
• Molar Refractivity: 50.6227 cm^3
• Polarizability: 19.253485 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125 °C; 123-125°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%