5-bromo-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 275085
• Molecular Formular: C5H4BrNO2
• Molecular Mass: 189.99476
• Monoisotopic Mass: 188.94254037
• SMILES: c1(cc([nH]c1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c(c1)Br
• InChI: InChI=1S/C5H4BrNO2/c6-4-1-3(2-7-4)5(8)9/h1-2,7H,(H,8,9)
• InChIKey: DMYKYJWBQOBZGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-1H-pyrrole-3-carboxylic acid
• Synonyms: 5-bromo-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD18380788
• PubChem SID: 164330995
• PubChem CID: 50990522

CALCULATED PROPERTIES

• Acid pKa: 3.5535161
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7603485
• LogD (pH = 7.4): -2.1788802
• Log P: 1.179821
• Molar Refractivity: 35.4778 cm^3
• Polarizability: 13.52151 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.718

Product Information

• Purity: 95%