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

• ChemBase ID: 801853
• Molecular Formular: C8H15BN2O2
• Molecular Mass: 182.0279
• Monoisotopic Mass: 182.12265813
• SMILES: B(O)(O)c1n(nc(c1)C(C)(C)C)C
• Canonical SMILES: OB(c1cc(nn1C)C(C)(C)C)O
• InChI: InChI=1S/C8H15BN2O2/c1-8(2,3)6-5-7(9(12)13)11(4)10-6/h5,12-13H,1-4H3
• InChIKey: LPDLLPBLWVPDCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 8.696444
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8823738
• LogD (pH = 7.4): 1.8614051
• Log P: 1.8827
• Molar Refractivity: 57.0541 cm^3
• Polarizability: 19.403503 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%