[3-methyl-1-(oxan-2-yl)-1H-pyrazol-5-yl]boronic acid

• ChemBase ID: 246524
• Molecular Formular: C9H15BN2O3
• Molecular Mass: 210.038
• Monoisotopic Mass: 210.11757275
• SMILES: c1(n(nc(c1)C)C1OCCCC1)B(O)O
• Canonical SMILES: Cc1nn(c(c1)B(O)O)C1CCCCO1
• InChI: InChI=1S/C9H15BN2O3/c1-7-6-8(10(13)14)12(11-7)9-4-2-3-5-15-9/h6,9,13-14H,2-5H2,1H3
• InChIKey: CPFJUNLFQXGHCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-methyl-1-(oxan-2-yl)-1H-pyrazol-5-yl]boronic acid
• IUPAC Traditional name: 5-methyl-2-(oxan-2-yl)pyrazol-3-ylboronic acid
• Synonyms: [3-methyl-1-(oxan-2-yl)-1H-pyrazol-5-yl]boronic acid

Database IDs

• MDL Number: MFCD23144316
• PubChem SID: 164302434
• PubChem CID: 68488425

CALCULATED PROPERTIES

• Acid pKa: 8.615614
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.72171986
• LogD (pH = 7.4): 0.69657487
• Log P: 0.7221
• Molar Refractivity: 61.3852 cm^3
• Polarizability: 21.316807 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.712

Product Information

• Purity: 95%