4-bromo-2-tert-butyl-7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,3]oxazolo[4,5-c]pyridine

• ChemBase ID: 65570
• Molecular Formular: C16H22BBrN2O3
• Molecular Mass: 381.07248
• Monoisotopic Mass: 380.09068497
• SMILES: c1(cnc(c2c1oc(n2)C(C)(C)C)Br)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: Brc1ncc(c2c1nc(o2)C(C)(C)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H22BBrN2O3/c1-14(2,3)13-20-10-11(21-13)9(8-19-12(10)18)17-22-15(4,5)16(6,7)23-17/h8H,1-7H3
• InChIKey: VMZQOOGBVNGABQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-tert-butyl-7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,3]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 4-bromo-2-tert-butyl-7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,3]oxazolo[4,5-c]pyridine
• Synonyms: 4-Bromo-2-(tert-butyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxazolo[4,5-c]pyridine

Database IDs

• MDL Number: MFCD20487055
• PubChem SID: 162031309
• PubChem CID: 71299085

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2933
• LogD (pH = 7.4): 5.2933
• Log P: 5.2933
• Molar Refractivity: 86.8294 cm^3
• Polarizability: 36.710506 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false