2-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole

• ChemBase ID: 802040
• Molecular Formular: C10H16BNO3
• Molecular Mass: 209.04994
• Monoisotopic Mass: 209.12232378
• SMILES: o1c(ncc1B1OC(C(O1)(C)C)(C)C)C
• Canonical SMILES: Cc1ncc(o1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H16BNO3/c1-7-12-6-8(13-7)11-14-9(2,3)10(4,5)15-11/h6H,1-5H3
• InChIKey: KKXBGDVHCQOKBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole
• IUPAC Traditional name: 2-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole
• Synonyms: 2-METHYL-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)OXAZOLE

Database IDs

• CAS Number: 1192056-62-4

CALCULATED PROPERTIES

• Polar Surface Area: 44.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0091977
• LogD (pH = 7.4): 2.0091999
• Log P: 2.0092
• Molar Refractivity: 50.1165 cm^3
• Polarizability: 21.770592 Å^3

PROPERTIES

Product Information

• Purity: 98%