(3-tert-butyl-1H-pyrazol-5-yl)boronic acid

• ChemBase ID: 801852
• Molecular Formular: C7H13BN2O2
• Molecular Mass: 168.00132
• Monoisotopic Mass: 168.10700807
• SMILES: B(O)(O)c1[nH]nc(c1)C(C)(C)C
• Canonical SMILES: OB(c1[nH]nc(c1)C(C)(C)C)O
• InChI: InChI=1S/C7H13BN2O2/c1-7(2,3)5-4-6(8(11)12)10-9-5/h4,11-12H,1-3H3,(H,9,10)
• InChIKey: HJOVSWDYBPDTEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-tert-butyl-1H-pyrazol-5-yl)boronic acid
• IUPAC Traditional name: 5-tert-butyl-2H-pyrazol-3-ylboronic acid
• Synonyms: 3-TERT-BUTYL-1H-PYRAZOLE-5-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.728113
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9358742
• LogD (pH = 7.4): 1.9163778
• Log P: 1.9362
• Molar Refractivity: 41.8381 cm^3
• Polarizability: 17.64612 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%