(2-bromo-1,3-thiazol-4-yl)boronic acid

• ChemBase ID: 806237
• Molecular Formular: C3H3BBrNO2S
• Molecular Mass: 207.84142
• Monoisotopic Mass: 206.91609174
• SMILES: B(O)(O)c1nc(sc1)Br
• Canonical SMILES: OB(c1csc(n1)Br)O
• InChI: InChI=1S/C3H3BBrNO2S/c5-3-6-2(1-9-3)4(7)8/h1,7-8H
• InChIKey: PDHZVHQLFAHKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-1,3-thiazol-4-yl)boronic acid
• IUPAC Traditional name: 2-bromo-1,3-thiazol-4-ylboronic acid
• Synonyms: 2-BROMOTHIAZOLE-4-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.612323
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0855768
• LogD (pH = 7.4): 1.8817127
• Log P: 2.0889
• Molar Refractivity: 33.7502 cm^3
• Polarizability: 14.594383 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%