4-bromo-1,3-thiazole-2-carboxylic acid

• ChemBase ID: 52789
• Molecular Formular: C4H2BrNO2S
• Molecular Mass: 208.03318
• Monoisotopic Mass: 206.89896131
• SMILES: s1c(nc(c1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1nc(cs1)Br
• InChI: InChI=1S/C4H2BrNO2S/c5-2-1-9-3(6-2)4(7)8/h1H,(H,7,8)
• InChIKey: AYUAEJPYEJEHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,3-thiazole-2-carboxylic acid
• IUPAC Traditional name: 4-bromo-1,3-thiazole-2-carboxylic acid
• Synonyms: 4-Bromothiazole-2-carboxylic acid; 4-Bromo-1,3-thiazole-2-carboxylic acid

Database IDs

• CAS Number: 88982-82-5
• MDL Number: MFCD09701413
• PubChem SID: 162057552
• PubChem CID: 15122065

CALCULATED PROPERTIES

• Acid pKa: 2.9388604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8765438
• LogD (pH = 7.4): -1.8399762
• Log P: 1.641441
• Molar Refractivity: 36.4648 cm^3
• Polarizability: 13.843556 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%