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

• ChemBase ID: 90615
• Molecular Formular: C13H16BNO3
• Molecular Mass: 245.08204
• Monoisotopic Mass: 245.12232378
• SMILES: o1c2ccc(cc2nc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(c1)nco2
• InChI: InChI=1S/C13H16BNO3/c1-12(2)13(3,4)18-14(17-12)9-5-6-11-10(7-9)15-8-16-11/h5-8H,1-4H3
• InChIKey: CHLWHHUKKHNQTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
• Synonyms: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole; 1,3-Benzoxazole-5-boronic acid, pinacol ester; 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d]oxazole

Database IDs

• CAS Number: 936902-12-4
• PubChem SID: 162077405
• PubChem CID: 53216817

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2773998
• LogD (pH = 7.4): 3.2774
• Log P: 3.2774
• Molar Refractivity: 62.3782 cm^3
• Polarizability: 27.502604 Å^3
• Polar Surface Area: 44.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95+%