3,5-dimethyl-1-(oxan-2-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase ID: 296954
• Molecular Formular: C16H27BN2O3
• Molecular Mass: 306.20818
• Monoisotopic Mass: 306.21147313
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1c(nn(c1C)C1CCCCO1)C
• Canonical SMILES: Cc1nn(c(c1B1OC(C(O1)(C)C)(C)C)C)C1CCCCO1
• InChI: InChI=1S/C16H27BN2O3/c1-11-14(17-21-15(3,4)16(5,6)22-17)12(2)19(18-11)13-9-7-8-10-20-13/h13H,7-10H2,1-6H3
• InChIKey: ZNDYJQBCSOGOJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(oxan-2-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-1-(oxan-2-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 3,5-Dimethyl-1-(2-tetrahydropyranyl)-1H-pyrazole-4-boronic acid pinacol ester; 3,5-二甲基-1-(2-四氢吡喃基)-1H-吡唑-4-硼酸频哪酯

Database IDs

• MDL Number: MFCD12031452
• PubChem SID: 180682485
• PubChem CID: 53217144

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0540543
• LogD (pH = 7.4): 3.0544944
• Log P: 3.0545
• Molar Refractivity: 92.3912 cm^3
• Polarizability: 33.512794 Å^3
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%