5-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 50628
• Molecular Formular: C13H16BFN2O2
• Molecular Mass: 262.0877432
• Monoisotopic Mass: 262.12888638
• SMILES: c1(cnc2c(c1)c(c[nH]2)B1OC(C(O1)(C)C)(C)C)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1c[nH]c2c1cc(F)cn2
• InChI: InChI=1S/C13H16BFN2O2/c1-12(2)13(3,4)19-14(18-12)10-7-17-11-9(10)5-8(15)6-16-11/h5-7H,1-4H3,(H,16,17)
• InChIKey: ZFZRLWYWYCQAHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine; 5-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1222533-84-7
• MDL Number: MFCD13563090
• PubChem SID: 162055391
• PubChem CID: 46318180

CALCULATED PROPERTIES

• Acid pKa: 12.2790575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2592912
• LogD (pH = 7.4): 3.2592945
• Log P: 3.2593
• Molar Refractivity: 64.8117 cm^3
• Polarizability: 27.31876 Å^3
• Polar Surface Area: 47.14 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): C13H16BFN2O2

DETAILS

Sigma Aldrich - ADE001024

Other Notes
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