methyl 4,5-dibromo-1H-pyrrole-2-carboxylate

• ChemBase ID: 39877
• Molecular Formular: C6H5Br2NO2
• Molecular Mass: 282.9174
• Monoisotopic Mass: 280.86870241
• SMILES: c1([nH]c(c(c1)Br)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c(c(c1)Br)Br
• InChI: InChI=1S/C6H5Br2NO2/c1-11-6(10)4-2-3(7)5(8)9-4/h2,9H,1H3
• InChIKey: ISQWCRSAYRXYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5-dibromo-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 4,5-dibromo-1H-pyrrole-2-carboxylate
• Synonyms: Methyl 4,5-dibromo-1H-pyrrole-2-carboxylate; 4,5-Dibromo-2-(methoxycarbonyl)-1H-pyrrole

Database IDs

• CAS Number: 937-16-6
• MDL Number: MFCD06200907
• PubChem SID: 161003184
• PubChem CID: 324097

CALCULATED PROPERTIES

• Acid pKa: 9.008888
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2143507
• LogD (pH = 7.4): 2.2052178
• Log P: 2.2144687
• Molar Refractivity: 47.7472 cm^3
• Polarizability: 18.689608 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165 °C; 163-165°C

Safety Information

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

Product Information

• Purity: > 95%; >95%