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

• ChemBase ID: 29732
• Molecular Formular: C13H16BClN2O2
• Molecular Mass: 278.54234
• Monoisotopic Mass: 278.09933584
• SMILES: c1(cnc2c(c1Cl)cc[nH]2)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnc2c(c1Cl)cc[nH]2
• InChI: InChI=1S/C13H16BClN2O2/c1-12(2)13(3,4)19-14(18-12)9-7-17-11-8(10(9)15)5-6-16-11/h5-7H,1-4H3,(H,16,17)
• InChIKey: RCMMVCSRQVWSEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1072145-24-4
• MDL Number: MFCD09965897
• PubChem SID: 160993039
• PubChem CID: 45361776

CALCULATED PROPERTIES

• Acid pKa: 13.521367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.637571
• LogD (pH = 7.4): 3.6377969
• Log P: 3.6378
• Molar Refractivity: 69.4001 cm^3
• Polarizability: 29.543139 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): C13H16BClN2O2

DETAILS

Sigma Aldrich - ADE000996

Other Notes
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