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

• ChemBase ID: 50629
• Molecular Formular: C14H19BN2O2
• Molecular Mass: 258.12386
• Monoisotopic Mass: 258.15395826
• SMILES: c1(cnc2c(c1)c(c[nH]2)B1OC(C(O1)(C)C)(C)C)C
• Canonical SMILES: Cc1cnc2c(c1)c(c[nH]2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BN2O2/c1-9-6-10-11(8-17-12(10)16-7-9)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3,(H,16,17)
• InChIKey: VVQUQQDNKMKSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1198096-23-9
• MDL Number: MFCD13563091
• PubChem SID: 162055392
• PubChem CID: 46318181

CALCULATED PROPERTIES

• Acid pKa: 12.967832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5693133
• LogD (pH = 7.4): 3.586771
• Log P: 3.587
• Molar Refractivity: 69.6365 cm^3
• Polarizability: 29.422539 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): C14H19BN2O2

DETAILS

Sigma Aldrich - ADE001025

Other Notes
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