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

• ChemBase ID: 64114
• Molecular Formular: C4H2BrNO2S
• Molecular Mass: 208.03318
• Monoisotopic Mass: 206.89896131
• SMILES: c1(nc(sc1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)Br
• InChI: InChI=1S/C4H2BrNO2S/c5-4-6-2(1-9-4)3(7)8/h1H,(H,7,8)
• InChIKey: BEGREHRAUWCAHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-bromo-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-Bromo-4-thiazolecarboxylic acid; 2-Bromo-4-carboxy-1,3-thiazole; 2-Bromo-1,3-thiazole-4-carboxylic acid 98%; 2-bromothiazole-4-carboxylic acid

Database IDs

• CAS Number: 5198-88-9
• MDL Number: MFCD04115729
• PubChem SID: 162029853
• PubChem CID: 2763209

CALCULATED PROPERTIES

• Acid pKa: 3.160435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5748698
• LogD (pH = 7.4): -1.7126142
• Log P: 1.7395389
• Molar Refractivity: 35.7754 cm^3
• Polarizability: 13.866556 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-214°C

Safety Information

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

Product Information

• Purity: 97%; 98%