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

• ChemBase ID: 63443
• Molecular Formular: C19H21BN2O4S
• Molecular Mass: 384.25704
• Monoisotopic Mass: 384.13150856
• SMILES: CC1(OB(c2ccnc3n(ccc23)S(=O)(=O)c2ccccc2)OC1(C)C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccnc2c1ccn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H21BN2O4S/c1-18(2)19(3,4)26-20(25-18)16-10-12-21-17-15(16)11-13-22(17)27(23,24)14-8-6-5-7-9-14/h5-13H,1-4H3
• InChIKey: IRLJTHCRQATLLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• Synonyms: 1-Phenylsulfonyl-7-azaindole-4-boronic acid pinacol ester

Database IDs

• CAS Number: 942919-24-6
• MDL Number: MFCD10574997
• PubChem SID: 162029182
• PubChem CID: 45074546

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3578
• LogD (pH = 7.4): 4.3578
• Log P: 4.3578
• Molar Refractivity: 97.6156 cm^3
• Polarizability: 41.37288 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%