2,4-bis(benzyloxy)-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrimidine

• ChemBase ID: 296503
• Molecular Formular: C23H25BN2O4
• Molecular Mass: 404.2666
• Monoisotopic Mass: 404.19073769
• SMILES: B1(OCC(CO1)(C)C)c1cnc(nc1OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CC1(C)COB(OC1)c1cnc(nc1OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C23H25BN2O4/c1-23(2)16-29-24(30-17-23)20-13-25-22(28-15-19-11-7-4-8-12-19)26-21(20)27-14-18-9-5-3-6-10-18/h3-13H,14-17H2,1-2H3
• InChIKey: MRUSBJLGIGLWMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(benzyloxy)-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrimidine
• IUPAC Traditional name: 2,4-bis(benzyloxy)-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrimidine
• Synonyms: 2,4-Bis(benzyloxy)-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrimidine; 2,4-Dibenzyloxypyrimidine-5-boronic acid neopentyl glycol ester; 2,4-二苄氧基嘧啶-5-硼酸新戊二醇酯

Database IDs

• CAS Number: 1072944-91-2
• MDL Number: MFCD09037496
• PubChem SID: 180682034
• PubChem CID: 44755195

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.37128
• LogD (pH = 7.4): 6.3712997
• Log P: 6.3713
• Molar Refractivity: 110.2992 cm^3
• Polarizability: 44.601276 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

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%