5-bromo-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 64419
• Molecular Formular: C4H2BrNO2S
• Molecular Mass: 208.03318
• Monoisotopic Mass: 206.89896131
• SMILES: c1(c(scn1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1ncsc1Br
• InChI: InChI=1S/C4H2BrNO2S/c5-3-2(4(7)8)6-1-9-3/h1H,(H,7,8)
• InChIKey: AZYQIQWMHMYDPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-1,3-thiazole-4-carboxylic acid
• Synonyms: 5-Bromothiazole-4-carboxylic acid; 5-Bromo-4-carboxy-1,3-thiazole; 5-Bromo-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 103878-58-6
• MDL Number: MFCD08275714
• PubChem SID: 162030158
• PubChem CID: 21297375

CALCULATED PROPERTIES

• Acid pKa: 3.0760853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7829642
• LogD (pH = 7.4): -1.8546754
• Log P: 1.6102204
• Molar Refractivity: 34.9333 cm^3
• Polarizability: 13.823654 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-187°C

Safety Information

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

Product Information

• Purity: 95+%