1-(oxan-2-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase ID: 63406
• Molecular Formular: C14H23BN2O3
• Molecular Mass: 278.15502
• Monoisotopic Mass: 278.18017301
• SMILES: c1(B2OC(C)(C)C(C)(C)O2)n(C2OCCCC2)ncc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccnn1C1CCCCO1
• InChI: InChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12/h8-9,12H,5-7,10H2,1-4H3
• InChIKey: ZZRFDLHBMBHJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-2-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-(oxan-2-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-(2-Tetrahydropyranyl)-1H-pyrazole-5-boronic acid pinacol ester; 1-(Tetrahydro-2H-pyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-y)-1H-pyrazole; 1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazole-5-boronic acid, pinacol ester; 1-(Tetrahydropyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-(2-Tetrahydropyranyl)-1H-pyrazole-5-boronic acid pinacol ester; 1-(Tetrahydro-2H-pyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazole-5-boronic acid pinacol ester; 1-(2-四氢吡喃基)-1H-吡唑-5-硼酸频哪酯; 1-(2-四氢吡喃基)-1H-吡唑-5-硼酸频哪醇酯

Database IDs

• CAS Number: 903550-26-5
• MDL Number: MFCD09037501
• PubChem SID: 162029145
• PubChem CID: 11587208

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.812094
• LogD (pH = 7.4): 2.8121
• Log P: 2.8121
• Molar Refractivity: 81.9033 cm^3
• Polarizability: 29.99275 Å^3
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-78 °C; 74-78°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• German water hazard class: 3
• TSCA Listed: false; 否
• Storage Temperature: 2-8°C

Product Information

• Purity: >95%; 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C14H23BN2O3

DETAILS

Sigma Aldrich - 718823

Packaging
1, 5 g in glass bottle