3-(1,3-oxazol-2-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 796827
• Molecular Formular: C14H17BN2O3
• Molecular Mass: 272.10738
• Monoisotopic Mass: 272.13322281
• SMILES: o1c(ncc1)c1cncc(c1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cncc(c1)c1ncco1
• InChI: InChI=1S/C14H17BN2O3/c1-13(2)14(3,4)20-15(19-13)11-7-10(8-16-9-11)12-17-5-6-18-12/h5-9H,1-4H3
• InChIKey: GZTQYLJUXIGONI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1201644-46-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6671276
• LogD (pH = 7.4): 2.6674953
• Log P: 2.6675
• Molar Refractivity: 79.3672 cm^3
• Polarizability: 29.364977 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%