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

• ChemBase ID: 65574
• Molecular Formular: C16H23BN2O3
• Molecular Mass: 302.17642
• Monoisotopic Mass: 302.18017301
• SMILES: c1(cncc2c1oc(n2)C(C)(C)C)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cncc2c1oc(n2)C(C)(C)C
• InChI: InChI=1S/C16H23BN2O3/c1-14(2,3)13-19-11-9-18-8-10(12(11)20-13)17-21-15(4,5)16(6,7)22-17/h8-9H,1-7H3
• InChIKey: GQTVNLJNJHGIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20487066
• PubChem SID: 162031313
• PubChem CID: 71299088

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.103997
• LogD (pH = 7.4): 4.104
• Log P: 4.104
• Molar Refractivity: 78.3644 cm^3
• Polarizability: 33.902702 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false