[2-(1H-imidazol-1-yl)-1,3-thiazol-4-yl]boronic acid

• ChemBase ID: 804126
• Molecular Formular: C6H6BN3O2S
• Molecular Mass: 195.00674
• Monoisotopic Mass: 195.02737785
• SMILES: B(O)(O)c1nc(sc1)n1cncc1
• Canonical SMILES: OB(c1csc(n1)n1cncc1)O
• InChI: InChI=1S/C6H6BN3O2S/c11-7(12)5-3-13-6(9-5)10-2-1-8-4-10/h1-4,11-12H
• InChIKey: OTGYJZCFLFVYBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-imidazol-1-yl)-1,3-thiazol-4-yl]boronic acid
• IUPAC Traditional name: 2-(imidazol-1-yl)-1,3-thiazol-4-ylboronic acid
• Synonyms: 2-(IMIDAZOL-1-YL)THIAZOLE-4-BORONIC ACID

Database IDs

• CAS Number: 1310384-40-7

CALCULATED PROPERTIES

• Acid pKa: 7.720048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.67584103
• LogD (pH = 7.4): 1.035253
• Log P: 1.0991788
• Molar Refractivity: 53.5471 cm^3
• Polarizability: 17.847239 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%