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

• ChemBase ID: 23856
• Molecular Formular: C13H17BN2O2
• Molecular Mass: 244.09728
• Monoisotopic Mass: 244.13830819
• SMILES: c1(cnc2c(c1)[nH]cc2)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnc2c(c1)[nH]cc2
• InChI: InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)9-7-11-10(16-8-9)5-6-15-11/h5-8,15H,1-4H3
• InChIKey: LVVACKKTPDWXJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1045855-91-1
• MDL Number: MFCD09859120
• PubChem SID: 160987163
• PubChem CID: 24229270

CALCULATED PROPERTIES

• Acid pKa: 14.199435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0831583
• LogD (pH = 7.4): 3.0889258
• Log P: 3.089
• Molar Refractivity: 64.2707 cm^3
• Polarizability: 28.34313 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): C13H17BN2O2

DETAILS

Sigma Aldrich - ADE000969

Other Notes
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