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

• ChemBase ID: 39876
• Molecular Formular: C5H3Br2NO2
• Molecular Mass: 268.89082
• Monoisotopic Mass: 266.85305234
• SMILES: c1([nH]c(c(c1)Br)Br)C(=O)O
• Canonical SMILES: Brc1[nH]c(cc1Br)C(=O)O
• InChI: InChI=1S/C5H3Br2NO2/c6-2-1-3(5(9)10)8-4(2)7/h1,8H,(H,9,10)
• InChIKey: ZUROCNHARMFRKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34649-21-3
• MDL Number: MFCD01348229
• PubChem SID: 161003183
• PubChem CID: 161830

CALCULATED PROPERTIES

• Acid pKa: 3.583463
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.042717237
• LogD (pH = 7.4): -1.4797579
• Log P: 1.8685747
• Molar Refractivity: 42.9781 cm^3
• Polarizability: 16.73544 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C
• Hydrophobicity(logP): 2.419

Safety Information

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

Product Information

• Purity: > 95%; >95%; 95%