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

• ChemBase ID: 18917
• Molecular Formular: C13H17BN2O2
• Molecular Mass: 244.09728
• Monoisotopic Mass: 244.13830819
• SMILES: c12c(cc(cn1)B1OC(C(O1)(C)C)(C)C)cc[nH]2
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnc2c(c1)cc[nH]2
• InChI: InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)10-7-9-5-6-15-11(9)16-8-10/h5-8H,1-4H3,(H,15,16)
• InChIKey: UOXAMYZTYZLSCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine; 7-Azaindole-5-boronic acid pinacol ester; 5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine; 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine; 7-Azaindole-5-boronic acid, pinacol ester; 7-Azaindole-5-boronic acid pinacol ester; 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine; 5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine; 7-氮杂吲哚-5-硼酸频哪醇酯

Database IDs

• CAS Number: 754214-56-7
• MDL Number: MFCD08060937
• PubChem SID: 160982224
• PubChem CID: 24208789

CALCULATED PROPERTIES

• Acid pKa: 14.524583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1172805
• LogD (pH = 7.4): 3.1197681
• Log P: 3.1198
• Molar Refractivity: 64.5953 cm^3
• Polarizability: 27.655594 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241-245°C; 242-242.5°C; 243-248 °C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C13H17BN2O2

DETAILS

Sigma Aldrich - ADE000890

Other Notes
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