Basic information
- CAS
1259279-57-6- Standard SMILES
Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1- InChIKey
NBTQILYOTKPKRZ-UHFFFAOYSA-N- Molecular formula
- C20H22BFN2O4S
- Average molar mass
- 416.3 g/mol
- Monoisotopic mass
- 416.1377368
Names & identifiers
- Preferred name
- 5-fluoro-1-((4-methylphenyl)sulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo(2,3-b)pyridine
- IUPAC
- 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
- English name
- 5-Fluoro-1-tosyl-7-azaindole-3-boronic acid pinacol ester
- Molecular formula
- C20H22BFN2O4S
- Molecular weight
- 416.27
Names & synonyms
1259279-57-65-fluoro-1-((4-methylphenyl)sulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo(2,3-b)pyridine5-fluoro-1-[(4-methylphenyl)sulfonyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridineRefChem:535656812-520-25-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine5-Fluoro-1-tosyl-7-azaindole-3-boronic acid pinacol esterMFCD209230995-fluoro-1-(p-tolylsulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridineC20H22BFN2O4S1H-Pyrrolo[2,3-b]pyridine, 5-fluoro-1-[(4-methylphenyl)sulfonyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
Show more names
EOS-603535-Fluoro-1-[(4-methylphenyl)sulfonyl]-7-azaindole-3-boronic acid pinacol ester
SB16062P12866FT-0753420A856147SCHEMBL2126011DTXSID801377470AS-77935DA-37368
Database identifiers
- CAS
1259279-57-6- PubChem CID
- 67285690
- DTXSID
DTXSID801377470- EC Number
- 812-520-2
Properties
Computed structural properties
- Topological polar surface area
- 78.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 704
Physicochemical properties
- Boiling point
- 574.5 · 574.5±60.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- vapor pressure
- 0 · 0-0Pa at 20-25℃
- storage temp.
- 2 · 2-8°C, sealed storage, away from moisture
- form
- Solid:particulate/powder
- pka
- -1.05 · -1.05±0.30(Predicted)
- Appearance
- Off-white to light brown Solid
- LogP
- 5.5 at · 5.5 at pH7
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 305 · P305+P351+P338
- REACH Registrations
- Inactive
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory InformationStatus: Cease Manufacture Update: 18-10-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30052
Hazard Classes and CategoriesMuta. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H319
- REACH Registrations
- Inactive
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers30 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
广州市瑞泰化工有限公司18344585702
Aladdin Scientific[email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]
上海舒盟医药科技有限公司021-54540637 18621091017 · [email protected]
深圳市格物致欣化学技术有限公司13226079980 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
上海德轩医药科技有限公司[email protected] · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
江西弗莱医药科技有限公司15870833005 · [email protected]
江阴康源生物医药科技有限公司0510-86010668 · [email protected]
成都同创源医药科技有限公司028-83379370 13880556291 · [email protected]
德州博腾精细化工有限公司[email protected]
南京凯姆铂医药科技有限公司025-66162170
上海万千化工有限公司18796480002 18796480002 · [email protected]
河北唯特医药科技有限公司13180081292 13180081292 · [email protected]
西安峥鎏生物科技有限公司15594552852 · [email protected]
上海臻励生物科技有限公司021-16621358918; 18516310516;16621358918;13045646768 · [email protected]
南京合巨药业有限公司025-57027686 17372956142 · [email protected]
上海茉馥医药科技有限公司+86-188369842 +86-15618151133 · [email protected]
上海智乾生物科技有限公司[email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 18917919676 · [email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
南京世洲生物科技有限公司025-85560043 13675144456 · [email protected]
南京世洲生物科技有限公司17301488900 · [email protected]
Related reactions
47 records
Compound notes
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