1-(oxan-4-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase ID: 288634
• Molecular Formular: C14H23BN2O3
• Molecular Mass: 278.15502
• Monoisotopic Mass: 278.18017301
• SMILES: CC1(C)C(C)(C)OB(c2cn(C3CCOCC3)nc2)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnn(c1)C1CCOCC1
• InChI: InChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-5-7-18-8-6-12/h9-10,12H,5-8H2,1-4H3
• InChIKey: BOOVIFJKQGYEON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-(oxan-4-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-(Tetrahydro-2H-pyran-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Database IDs

• CAS Number: 1040377-03-4
• PubChem SID: 180674165
• PubChem CID: 45788496

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0064704
• LogD (pH = 7.4): 2.0064995
• Log P: 2.0065
• Molar Refractivity: 83.092 cm^3
• Polarizability: 29.91486 Å^3
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%