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

• ChemBase ID: 801848
• Molecular Formular: C7H13BN2O2
• Molecular Mass: 168.00132
• Monoisotopic Mass: 168.10700807
• SMILES: B(O)(O)c1n(ncc1)C(C)(C)C
• Canonical SMILES: OB(c1ccnn1C(C)(C)C)O
• InChI: InChI=1S/C7H13BN2O2/c1-7(2,3)10-6(8(11)12)4-5-9-10/h4-5,11-12H,1-3H3
• InChIKey: BEHICXDUSBYTDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 8.67374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.68989944
• LogD (pH = 7.4): 0.66779196
• Log P: 0.6902
• Molar Refractivity: 52.5658 cm^3
• Polarizability: 17.646135 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%