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

• ChemBase ID: 798791
• Molecular Formular: C8H13BN2O3
• Molecular Mass: 196.01142
• Monoisotopic Mass: 196.10192269
• SMILES: B(O)(O)c1n(ncc1)C1OCCCC1
• Canonical SMILES: OB(c1ccnn1C1CCCCO1)O
• InChI: InChI=1S/C8H13BN2O3/c12-9(13)7-4-5-10-11(7)8-3-1-2-6-14-8/h4-5,8,12-13H,1-3,6H2
• InChIKey: YRADCPLKXBTOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 903550-26-5

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.604735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5511543
• LogD (pH = 7.4): 0.5253472
• Log P: 0.5515
• Molar Refractivity: 56.7937 cm^3
• Polarizability: 19.563137 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 2

PROPERTIES

Product Information

• Purity: 98%