2-Acetylbenzothiophene
Basic information
- CAS
22720-75-8- Standard SMILES
CC(=O)c1cc2ccccc2s1- InChIKey
SGSGCQGCVKWRNM-UHFFFAOYSA-N- Molecular formula
- C10H8OS
- Average molar mass
- 176.24 g/mol
- Monoisotopic mass
- 176.02958605
Overview
metabolite of zileuton; structure in first source
Names & identifiers
- Preferred name
- 2-Acetylbenzothiophene
- IUPAC
- 1-(1-benzothiophen-2-yl)ethanone
- English name
- 2-Acetylbenzo[b]thiophene
- Molecular formula
- C10H8OS
- Molecular weight
- 176.23
Names & synonyms
2-Acetylbenzothiophene22720-75-8Ethanone, 1-benzo(b)thien-2-yl-ZC5EPE32DF2-ABT cpdRefChem:429605245-177-72-Acetylbenzo[b]thiophene1-(benzo[b]thiophen-2-yl)ethanone1-(1-benzothiophen-2-yl)ethanone1-Benzo[b]thiophen-2-yl-ethanone1-(1-benzothiophen-2-yl)ethan-1-one
Show more names
TixagevimabAKOS 916312-ABT ImpurityZileuton USP RC C2-Acetylbenzo[b]thio2-ACETYLTHIANAPHTHENE2-AcetylbezothiopheneTixagevimab (DVV00308)
Ethanone, 1-benzo[b]thienyl-MFCD00090217DTXSID30576922-Acetyl benzo[b]thiophene1-Benzo-[b]thien-2-ylethanone1-(benzo[b]thiophen-2-yl)ethan-1-one2-acetylbenzo(b)thiophene1-Benzo-[b]thien-2-ylethanone; Zileuton Related Compound C
Database identifiers
- CAS
22720-75-8- PubChem CID
- 89805
- DTXSID
DTXSID3057692- ChEMBL
CHEMBL541695- UNII
- ZC5EPE32DF
- EC Number
- 245-177-7
- Nikkaji
- J286.284K
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 45.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 190
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 86 · 86-88°C
- Boiling point
- 304.5 · 304.5±15.0 °C(Predicted)
- Density
- 1.219 · 1.219±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Solid
- color
- Light Brown to Brown
- InChI
- InChI=1S/C10H8OS/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3
- InChIKey
- SGSGCQGCVKWRNM-UHFFFAOYSA-N
- SMILES
- C(=O)(C1SC2=CC=CC=C2C=1)C
- CAS DataBase Reference
- 22720 · 22720-75-8(CAS DataBase Reference)
- FDA UNII
- 5 EPE32DF · ZC5EPE32DF
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
This chemical does not meet GHS hazard criteria for 23.3% (14 of 60) of reports.
Warning
H302 (73.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 60 reports by companies from 7 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationREACH registered substance: 1-benzo[b]thien-2-ylethan-1-one (EC: 245-177-7)
Hazard Classes and CategoriesAcute Tox. 4 (73.3%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 3077
- hs_code
- 29349990
- risk_code
- 20/21/22-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36-24/25
- hazard_class
- 9
- Storage Class
- 13 - Non Combustible Solids
- packing_group
- III
- Hazard statements
- H302
- REACH Registrations
- Inactive
Chemistry & industry
Pharmacology
Metabolism/Metabolites2-acetylbenzothiophene has known human metabolites that include 1-(1-oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanol.
Applications
UsesA novel anti-osteoporosis agent, by enhansing expression of the BMP-2 gene.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers
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Related reactions
14 records
Compound notes
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