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

• ChemBase ID: 802846
• Molecular Formular: C7H13BN2O2
• Molecular Mass: 168.00132
• Monoisotopic Mass: 168.10700807
• SMILES: B(O)(O)c1n(ncc1)CC(C)C
• Canonical SMILES: CC(Cn1nccc1B(O)O)C
• InChI: InChI=1S/C7H13BN2O2/c1-6(2)5-10-7(8(11)12)3-4-9-10/h3-4,6,11-12H,5H2,1-2H3
• InChIKey: BWVFMCUVLDWEDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 847818-64-8

CALCULATED PROPERTIES

• Acid pKa: 8.68911
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.070008
• LogD (pH = 7.4): 1.0486519
• Log P: 1.0703
• Molar Refractivity: 52.5044 cm^3
• Polarizability: 17.646423 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%