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

• ChemBase ID: 297030
• Molecular Formular: C15H25BN2O3
• Molecular Mass: 292.1816
• Monoisotopic Mass: 292.19582307
• SMILES: Cc1nn(c(c1B1OCC(CO1)(C)C)C)C1OCCCC1
• Canonical SMILES: Cc1nn(c(c1B1OCC(CO1)(C)C)C)C1CCCCO1
• InChI: InChI=1S/C15H25BN2O3/c1-11-14(16-20-9-15(3,4)10-21-16)12(2)18(17-11)13-7-5-6-8-19-13/h13H,5-10H2,1-4H3
• InChIKey: SHIIEWRDGFWGCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,5-dimethyl-1-(oxan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,5-dimethyl-1-(oxan-2-yl)pyrazole
• Synonyms: 3,5-Dimethyl-1-(2-tetrahydropyranyl)-1H-pyrazole-4-boronic acid neopentyl glycol ester; 3,5-二甲基-1-(2-四氢吡喃基)-1H-吡唑-4-硼酸新戊二醇酯

Database IDs

• MDL Number: MFCD09837628
• PubChem SID: 180682561
• PubChem CID: 56972880

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2314525
• LogD (pH = 7.4): 3.2318943
• Log P: 3.2319
• Molar Refractivity: 87.9019 cm^3
• Polarizability: 31.673977 Å^3
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%