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

• ChemBase ID: 88593
• Molecular Formular: C14H18BNO3
• Molecular Mass: 259.10862
• Monoisotopic Mass: 259.13797384
• SMILES: B1(c2ccc3c(c2)nc(o3)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cc1oc2c(n1)cc(cc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BNO3/c1-9-16-11-8-10(6-7-12(11)17-9)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3
• InChIKey: BPSCJKYJEQQDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
• Synonyms: 2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole; 2-Methyl-1,3-benzoxazole-5-boronic acid, pinacol ester

Database IDs

• CAS Number: 845872-30-2
• PubChem SID: 162075516
• PubChem CID: 18450649

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.560199
• LogD (pH = 7.4): 3.5602
• Log P: 3.5602
• Molar Refractivity: 66.8189 cm^3
• Polarizability: 29.26617 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