2-[4-(bromomethyl)phenyl]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 807482
• Molecular Formular: C11H8BrNO2S
• Molecular Mass: 298.15572
• Monoisotopic Mass: 296.9459115
• SMILES: s1c(nc(c1)C(=O)O)c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)c1scc(n1)C(=O)O
• InChI: InChI=1S/C11H8BrNO2S/c12-5-7-1-3-8(4-2-7)10-13-9(6-16-10)11(14)15/h1-4,6H,5H2,(H,14,15)
• InChIKey: YQFBDXDHBMVMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(bromomethyl)phenyl]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-[4-(bromomethyl)phenyl]-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(4-BROMOMETHYL-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.1771142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1715627
• LogD (pH = 7.4): 0.023123404
• Log P: 3.4729795
• Molar Refractivity: 76.1026 cm^3
• Polarizability: 25.352291 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%