1-(benzenesulfonyl)-3-bromo-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 63737
• Molecular Formular: C13H9BrN2O2S
• Molecular Mass: 337.19176
• Monoisotopic Mass: 335.95681054
• SMILES: Brc1c2c(nccc2)n(S(=O)(=O)c2ccccc2)c1
• Canonical SMILES: Brc1cn(c2c1cccn2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H9BrN2O2S/c14-12-9-16(13-11(12)7-4-8-15-13)19(17,18)10-5-2-1-3-6-10/h1-9H
• InChIKey: TZTSMNAZKFSLIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-3-bromo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridine
• Synonyms: 3-Bromo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine; 1-(Benzenesulfonyl)-3-bromo-1H-pyrrolo2,3-bpyridine; N-Phenylsulfonyl-3-Bromo-7-azaindole; 3-Bromo-1-phenylsulfonyl-1H-pyrrolo[2,3-b]pyridine; 3-Bromo-1-phenylsulfonyl-7-azaindole; 1-苯磺酰基-3-溴-1H-吡咯[2,3-b]吡啶

Database IDs

• CAS Number: 880769-95-9
• MDL Number: MFCD09839041
• PubChem SID: 162029476
• PubChem CID: 45588134

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9199185
• LogD (pH = 7.4): 2.919924
• Log P: 2.919924
• Molar Refractivity: 75.5833 cm^3
• Polarizability: 30.483372 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• 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+%