[1-(2,2-dimethylpropyl)-1H-pyrazol-5-yl]boronic acid

• ChemBase ID: 801860
• Molecular Formular: C8H15BN2O2
• Molecular Mass: 182.0279
• Monoisotopic Mass: 182.12265813
• SMILES: B(O)(O)c1n(ncc1)CC(C)(C)C
• Canonical SMILES: OB(c1ccnn1CC(C)(C)C)O
• InChI: InChI=1S/C8H15BN2O2/c1-8(2,3)6-11-7(9(12)13)4-5-10-11/h4-5,12-13H,6H2,1-3H3
• InChIKey: YWWGTAYBZULUOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,2-dimethylpropyl)-1H-pyrazol-5-yl]boronic acid
• IUPAC Traditional name: 2-(2,2-dimethylpropyl)pyrazol-3-ylboronic acid
• Synonyms: 1-NEOPENTYL-1H-PYRAZOLE-5-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.688418
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5755078
• LogD (pH = 7.4): 1.5541184
• Log P: 1.5758
• Molar Refractivity: 56.9025 cm^3
• Polarizability: 19.48301 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%