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

• ChemBase ID: 29742
• Molecular Formular: C13H16BBrN2O2
• Molecular Mass: 322.99334
• Monoisotopic Mass: 322.04882016
• SMILES: c1(cnc2c(c1)c(c[nH]2)B1OC(C(O1)(C)C)(C)C)Br
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1c[nH]c2c1cc(Br)cn2
• InChI: InChI=1S/C13H16BBrN2O2/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: HBAJAQXOPJTWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1072152-50-1
• MDL Number: MFCD10574985
• PubChem SID: 160993049
• PubChem CID: 45361779

CALCULATED PROPERTIES

• Acid pKa: 12.253376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9114988
• LogD (pH = 7.4): 3.911593
• Log P: 3.9116
• Molar Refractivity: 72.2181 cm^3
• Polarizability: 30.400167 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): C13H16BBrN2O2

DETAILS

Sigma Aldrich - ADE001008

Other Notes
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