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

• ChemBase ID: 804130
• Molecular Formular: C4H6BNO2S
• Molecular Mass: 142.97194
• Monoisotopic Mass: 143.02122984
• SMILES: B(O)(O)c1nc(sc1)C
• Canonical SMILES: OB(c1csc(n1)C)O
• InChI: InChI=1S/C4H6BNO2S/c1-3-6-4(2-9-3)5(7)8/h2,7-8H,1H3
• InChIKey: NBEANWTXHVDYPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1246761-85-2

CALCULATED PROPERTIES

• Acid pKa: 7.7314935
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9685094
• LogD (pH = 7.4): 0.80581754
• Log P: 0.9715
• Molar Refractivity: 30.5661 cm^3
• Polarizability: 13.160472 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%