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

• ChemBase ID: 63419
• Molecular Formular: C14H23BN2O3
• Molecular Mass: 278.15502
• Monoisotopic Mass: 278.18017301
• SMILES: B1(c2cn(C3OCCCC3)nc2)OC(C)(C)C(C)(C)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnn(c1)C1CCCCO1
• InChI: InChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-7-5-6-8-18-12/h9-10,12H,5-8H2,1-4H3
• InChIKey: YYSLAWXDXHVRHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-2-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-(oxan-2-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-(Tetrahydro-2H-pyran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazole-4-boronic acid, pinacol ester; 1-Tetrahydropyran-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole; 1-(Tetrahydro-2H-pyran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Database IDs

• CAS Number: 1003846-21-6
• MDL Number: MFCD16556148
• PubChem SID: 162029158
• PubChem CID: 51000384

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8693836
• LogD (pH = 7.4): 2.8693998
• Log P: 2.8694
• Molar Refractivity: 82.65 cm^3
• Polarizability: 29.991972 Å^3
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%