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

• ChemBase ID: 804124
• Molecular Formular: C7H8BN3O2S
• Molecular Mass: 209.03332
• Monoisotopic Mass: 209.04302791
• SMILES: B(O)(O)c1nc(sc1)n1nc(cc1)C
• Canonical SMILES: Cc1ccn(n1)c1scc(n1)B(O)O
• InChI: InChI=1S/C7H8BN3O2S/c1-5-2-3-11(10-5)7-9-6(4-14-7)8(12)13/h2-4,12-13H,1H3
• InChIKey: GJRLWYSTNMXMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-methyl-1H-pyrazol-1-yl)-1,3-thiazol-4-yl]boronic acid
• IUPAC Traditional name: 2-(3-methylpyrazol-1-yl)-1,3-thiazol-4-ylboronic acid
• Synonyms: 2-(3-METHYL-1H-PYRAZOL-1-YL)THIAZOLE-4-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.686518
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7213613
• LogD (pH = 7.4): 1.543957
• Log P: 1.7244
• Molar Refractivity: 48.5519 cm^3
• Polarizability: 19.590858 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%