6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]oxadiazolo[3,4-b]pyridine

• ChemBase ID: 88245
• Molecular Formular: C11H14BN3O3
• Molecular Mass: 247.05816
• Monoisotopic Mass: 247.11282172
• SMILES: B1(c2cc3nonc3nc2)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnc2c(c1)non2
• InChI: InChI=1S/C11H14BN3O3/c1-10(2)11(3,4)17-12(16-10)7-5-8-9(13-6-7)15-18-14-8/h5-6H,1-4H3
• InChIKey: WWVCWPSNDSQGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]oxadiazolo[3,4-b]pyridine
• IUPAC Traditional name: 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]oxadiazolo[3,4-b]pyridine
• Synonyms: [1,2,5]Oxadiazolo[3,4-b]pyridine-6-boronic acid, pinacol ester; 6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]oxadiazolo[3,4-b]pyridine; [1,2,5]Oxadiazolo[3,4-b]pyridin-6-ylboronic acid pinacol ester; 6-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)-[1,2,5]噁二唑并[3,4-b]吡啶; [1,2,5]噁二唑并[3,4-b]吡啶-6-基硼酸频哪醇酯

Database IDs

• CAS Number: 1218790-54-5
• MDL Number: MFCD11867869
• PubChem SID: 162104572
• PubChem CID: 44119518

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6806
• LogD (pH = 7.4): 2.6806
• Log P: 2.6806
• Molar Refractivity: 61.2058 cm^3
• Polarizability: 25.119568 Å^3
• Polar Surface Area: 70.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-95 °C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H14BN3O3

DETAILS

Sigma Aldrich - 716227

Packaging
250, 500 mg in glass bottle