(1-cyclohexyl-1H-pyrazol-5-yl)boronic acid

• ChemBase ID: 801861
• Molecular Formular: C9H15BN2O2
• Molecular Mass: 194.0386
• Monoisotopic Mass: 194.12265813
• SMILES: B(O)(O)c1n(ncc1)C1CCCCC1
• Canonical SMILES: OB(c1ccnn1C1CCCCC1)O
• InChI: InChI=1S/C9H15BN2O2/c13-10(14)9-6-7-11-12(9)8-4-2-1-3-5-8/h6-8,13-14H,1-5H2
• InChIKey: BLJJNRNCVFTFFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-cyclohexyl-1H-pyrazol-5-yl)boronic acid
• IUPAC Traditional name: 2-cyclohexylpyrazol-3-ylboronic acid
• Synonyms: 1-CYCLOHEXYL-1H-PYRAZOLE-5-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.680681
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4412035
• LogD (pH = 7.4): 1.4194384
• Log P: 1.4415
• Molar Refractivity: 59.7744 cm^3
• Polarizability: 20.597958 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%