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

• ChemBase ID: 804129
• Molecular Formular: C3H4BNO2S
• Molecular Mass: 128.94536
• Monoisotopic Mass: 129.00557977
• SMILES: B(O)(O)c1ncsc1
• Canonical SMILES: OB(c1ncsc1)O
• InChI: InChI=1S/C3H4BNO2S/c6-4(7)3-1-8-2-5-3/h1-2,6-7H
• InChIKey: WSTDOIHBEOVTHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1016642-07-1

CALCULATED PROPERTIES

• Acid pKa: 7.6945143
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6858584
• LogD (pH = 7.4): 0.51096666
• Log P: 0.6887
• Molar Refractivity: 26.1254 cm^3
• Polarizability: 11.41919 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%