6-(tetramethyl-1,3,2-dioxaborolan-2-yl)furo[3,2-b]pyridine

• ChemBase ID: 33032
• Molecular Formular: C13H16BNO3
• Molecular Mass: 245.08204
• Monoisotopic Mass: 245.12232378
• SMILES: c1(cnc2c(c1)occ2)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnc2c(c1)occ2
• InChI: InChI=1S/C13H16BNO3/c1-12(2)13(3,4)18-14(17-12)9-7-11-10(15-8-9)5-6-16-11/h5-8H,1-4H3
• InChIKey: GSSJAXUDJLCMNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1188539-34-5
• MDL Number: MFCD11857750
• PubChem SID: 160996339
• PubChem CID: 46736892

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.266213
• LogD (pH = 7.4): 3.2663977
• Log P: 3.2664
• Molar Refractivity: 62.0253 cm^3
• Polarizability: 27.494724 Å^3
• Polar Surface Area: 44.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C13H16BNO3

DETAILS

Sigma Aldrich - ADE001145

Other Notes
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