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

• ChemBase ID: 814500
• Molecular Formular: C9H14BNO3
• Molecular Mass: 195.02336
• Monoisotopic Mass: 195.10667371
• SMILES: o1cncc1B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ocnc1
• InChI: InChI=1S/C9H14BNO3/c1-8(2)9(3,4)14-10(13-8)7-5-11-6-12-7/h5-6H,1-4H3
• InChIKey: VKDRZPADYMLKNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole
• Synonyms: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxazole

Database IDs

• CAS Number: 942070-84-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7263997
• LogD (pH = 7.4): 1.7264
• Log P: 1.7264
• Molar Refractivity: 45.6758 cm^3
• Polarizability: 20.010908 Å^3
• Polar Surface Area: 44.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%