2-(3-bromophenyl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 807484
• Molecular Formular: C10H6BrNO2S
• Molecular Mass: 284.12914
• Monoisotopic Mass: 282.93026144
• SMILES: s1c(nc(c1)C(=O)O)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)c1scc(n1)C(=O)O
• InChI: InChI=1S/C10H6BrNO2S/c11-7-3-1-2-6(4-7)9-12-8(5-15-9)10(13)14/h1-5H,(H,13,14)
• InChIKey: BXGDWWUCHYPAKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(3-bromophenyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(3-BROMO-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 886369-02-4

CALCULATED PROPERTIES

• Acid pKa: 3.1768925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1675143
• LogD (pH = 7.4): 0.019127175
• Log P: 3.4689946
• Molar Refractivity: 70.875 cm^3
• Polarizability: 23.635313 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%