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

• ChemBase ID: 807427
• Molecular Formular: C10H6BrNO2S
• Molecular Mass: 284.12914
• Monoisotopic Mass: 282.93026144
• SMILES: s1c(nc(c1)c1cc(ccc1)Br)C(=O)O
• Canonical SMILES: Brc1cccc(c1)c1csc(n1)C(=O)O
• InChI: InChI=1S/C10H6BrNO2S/c11-7-3-1-2-6(4-7)8-5-15-9(12-8)10(13)14/h1-5H,(H,13,14)
• InChIKey: XNJWWOHVTKHZBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)-1,3-thiazole-2-carboxylic acid
• IUPAC Traditional name: 4-(3-bromophenyl)-1,3-thiazole-2-carboxylic acid
• Synonyms: 2-THIAZOLECARBOXYLIC ACID, 4-(3-BROMOPHENYL)-

Database IDs

• CAS Number: 808128-00-9

CALCULATED PROPERTIES

• Acid pKa: 2.9502954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9610919
• LogD (pH = 7.4): -0.011237192
• Log P: 3.4689946
• Molar Refractivity: 60.3868 cm^3
• Polarizability: 24.25278 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%