5-bromo-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 291772
• Molecular Formular: C5H4BrNO2
• Molecular Mass: 189.99476
• Monoisotopic Mass: 188.94254037
• SMILES: OC(=O)c1ccc(Br)[nH]1
• Canonical SMILES: OC(=O)c1ccc([nH]1)Br
• InChI: InChI=1S/C5H4BrNO2/c6-4-2-1-3(7-4)5(8)9/h1-2,7H,(H,8,9)
• InChIKey: XBIXQQWGBUFUDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-1H-pyrrole-2-carboxylic acid
• Synonyms: 5-Bromo-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 28383-57-5
• PubChem SID: 180677303
• PubChem CID: 23423220

CALCULATED PROPERTIES

• Acid pKa: 3.6023989
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.79322094
• LogD (pH = 7.4): -2.2423625
• Log P: 1.099822
• Molar Refractivity: 35.3553 cm^3
• Polarizability: 13.521759 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%