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

• ChemBase ID: 296918
• Molecular Formular: C14H23BN2O3
• Molecular Mass: 278.15502
• Monoisotopic Mass: 278.18017301
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cncn1C1CCCCO1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cncn1C1CCCCO1
• InChI: InChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-9-16-10-17(11)12-7-5-6-8-18-12/h9-10,12H,5-8H2,1-4H3
• InChIKey: BVIWGBKKGPHNAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-2-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-(oxan-2-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
• Synonyms: 1-(2-Tetrahydropyranyl)-1H-imidazole-5-boronic acid pinacol ester; 1-(tetrahydro-2h-pyran-2-yl)-1h-imidazole-5-boronic acid pinacol ester; 1-(2-四氢吡喃基)-1H-咪唑-5-硼酸频哪酯

Database IDs

• CAS Number: 1029684-37-4
• MDL Number: MFCD11100960
• PubChem SID: 180682449
• PubChem CID: 24880008

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3491998
• LogD (pH = 7.4): 2.488365
• Log P: 2.4906
• Molar Refractivity: 70.8514 cm^3
• Polarizability: 29.996222 Å^3
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-133°C

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%; 97%