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

• ChemBase ID: 143398
• Molecular Formular: C13H21BN2O3
• Molecular Mass: 264.12844
• Monoisotopic Mass: 264.16452294
• SMILES: B1(OCC(CO1)(C)C)c1cnn(c1)C1CCCCO1
• Canonical SMILES: CC1(C)COB(OC1)c1cnn(c1)C1CCCCO1
• InChI: InChI=1S/C13H21BN2O3/c1-13(2)9-18-14(19-10-13)11-7-15-16(8-11)12-5-3-4-6-17-12/h7-8,12H,3-6,9-10H2,1-2H3
• InChIKey: YVZAPDBXQZXBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-(oxan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-(oxan-2-yl)pyrazole
• Synonyms: 1-(THP)-4-(Neopentylglycolato)-pyrazole; 1-(Tetrahydro-2H-pyran-2-yl)-4-(5,5-dimethyl-[1,3,2]dioxaborinan-2-yl)-pyrazole; 1-(2-Tetrahydropyranyl)-1H-pyrazole-4-boronic acid neopentylglycol ester; 4-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-1-(tetrahydropyran-2-yl)-1H-pyrazole; 1-(2-Tetrahydropyranyl)-1H-pyrazole-4-boronic acid neopentyl glycol ester; 1-(四氢-2H-吡喃-2-基)-4-(5,5-二甲基-[1,3,2]二氧杂戊硼烷-2-基)-吡唑; 1-(2-四氢吡喃基)-1H-吡唑-4-硼酸新戊二醇酯

Database IDs

• CAS Number: 1072944-26-3
• MDL Number: MFCD09037503
• PubChem SID: 162237618
• PubChem CID: 44755202

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0467834
• LogD (pH = 7.4): 3.0468
• Log P: 3.0468
• Molar Refractivity: 78.1607 cm^3
• Polarizability: 28.154379 Å^3
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-90°C; 88-93 °C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H21BN2O3

DETAILS

Sigma Aldrich - 724270

Packaging
1 g in glass bottle
250 mg in glass bottle