6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H,3H,4H-pyrano[2,3-b]pyridine

• ChemBase ID: 51538
• Molecular Formular: C14H20BNO3
• Molecular Mass: 261.1245
• Monoisotopic Mass: 261.15362391
• SMILES: c1(cnc2c(c1)CCCO2)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnc2c(c1)CCCO2
• InChI: InChI=1S/C14H20BNO3/c1-13(2)14(3,4)19-15(18-13)11-8-10-6-5-7-17-12(10)16-9-11/h8-9H,5-7H2,1-4H3
• InChIKey: UFQYEUFEPDULNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H,3H,4H-pyrano[2,3-b]pyridine
• IUPAC Traditional name: 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H,3H,4H-pyrano[2,3-b]pyridine
• Synonyms: 6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine

Database IDs

• CAS Number: 1222533-93-8
• MDL Number: MFCD16628202
• PubChem SID: 162056301
• PubChem CID: 49761549

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4122102
• LogD (pH = 7.4): 3.4123976
• Log P: 3.4124
• Molar Refractivity: 68.2435 cm^3
• Polarizability: 28.501669 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false