4,5-dibromo-1-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 254726
• Molecular Formular: C6H5Br2NO2
• Molecular Mass: 282.9174
• Monoisotopic Mass: 280.86870241
• SMILES: n1(c(cc(c1Br)Br)C(=O)O)C
• Canonical SMILES: Brc1c(Br)cc(n1C)C(=O)O
• InChI: InChI=1S/C6H5Br2NO2/c1-9-4(6(10)11)2-3(7)5(9)8/h2H,1H3,(H,10,11)
• InChIKey: OZAXVWIMCAEERV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromo-1-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4,5-dibromo-1-methylpyrrole-2-carboxylic acid
• Synonyms: 4,5-dibromo-1-methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09863354
• PubChem SID: 164310636
• PubChem CID: 12897106

CALCULATED PROPERTIES

• Acid pKa: 3.3704314
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.023570422
• LogD (pH = 7.4): -1.3179506
• Log P: 2.0922508
• Molar Refractivity: 47.8748 cm^3
• Polarizability: 18.415285 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.706

Product Information

• Purity: 95%