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

• ChemBase ID: 63168
• Molecular Formular: C19H21BN2O4S
• Molecular Mass: 384.25704
• Monoisotopic Mass: 384.13150856
• SMILES: c12n(S(=O)(=O)c3ccccc3)cc(B3OC(C)(C)C(C)(C)O3)c1cccn2
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cn(c2c1cccn2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H21BN2O4S/c1-18(2)19(3,4)26-20(25-18)16-13-22(17-15(16)11-8-12-21-17)27(23,24)14-9-6-5-7-10-14/h5-13H,1-4H3
• InChIKey: KZANVIJXSQABKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 1-(benzenesulfonyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• Synonyms: 1-(Phenylsulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine; 1-(Benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-pyrrolo[2,3-b]pyridine; 1-Phenylsulfonyl-1H-pyrrolo[2,3-b]pyridine-3-boronic acid piinacol ester; 1-Phenylsulfonyl-7-azaindole-3-boronic acid pinacol ester; 1-苯磺酰基-1H-吡咯[2,3-b]吡啶-3-硼酸频哪酯

Database IDs

• CAS Number: 886547-94-0
• MDL Number: MFCD09999194
• PubChem SID: 162028907
• PubChem CID: 45588137

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3577943
• LogD (pH = 7.4): 4.3578
• Log P: 4.3578
• Molar Refractivity: 97.6156 cm^3
• Polarizability: 41.37282 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: 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: >95%; 95%; 95+%