4,5-dibromo-1-(propan-2-yl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 274476
• Molecular Formular: C8H9Br2NO2
• Molecular Mass: 310.97056
• Monoisotopic Mass: 308.90000253
• SMILES: c1(n(c(c(c1)Br)Br)C(C)C)C(=O)O
• Canonical SMILES: CC(n1c(cc(c1Br)Br)C(=O)O)C
• InChI: InChI=1S/C8H9Br2NO2/c1-4(2)11-6(8(12)13)3-5(9)7(11)10/h3-4H,1-2H3,(H,12,13)
• InChIKey: HPEQRVOOMHWKPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromo-1-(propan-2-yl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4,5-dibromo-1-isopropylpyrrole-2-carboxylic acid
• Synonyms: 4,5-dibromo-1-(propan-2-yl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD18838827
• PubChem SID: 164330386
• PubChem CID: 54593184

CALCULATED PROPERTIES

• Acid pKa: 3.3661313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7457094
• LogD (pH = 7.4): -0.5455963
• Log P: 2.8656337
• Molar Refractivity: 57.0422 cm^3
• Polarizability: 21.936703 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 3.544

Product Information

• Purity: 95%