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Home> Hot Product Listed B   > BAS 03539489
28721-07-5 structure

BAS 03539489

Iupac Name:5-oxo-6H-benzo[b][1]benzazepine-11-carboxamide
CAS No.:28721-07-5
Molecular Weight:252.273
Molecular Formula:C20H14N6O3S3 (isomer)
Names and Identifiers
Synonyms

(4e)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(5-methylfuran-2-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione 2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2h-pyrrol-5-one 5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(3-methoxypropyl)-4-(5-methyl-2-furoyl)-1,5-dihydro-2h-pyrrol-2-one 5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(3-methoxypropyl)-4-[(5-methylfuran-2-yl)carbonyl]-1,5-dihydro-2h-pyrrol-2-one AC1MK220 AKOS000529878 AKOS005488407 AKOS016293691 AO-022/41503365 MCULE-5725886123 MOLPORT-000-427-515 MOLPORT-000-731-185 owsssaqogwfiiv-uhfffaoysa-n STK562422 STK987926 STOCK2S-96017

Inchi
InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)
InChkey
CTRLABGOLIVAIY-UHFFFAOYSA-N
Canonical Smiles
C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N
Properties
Melting Point
218 - 224 C
Vapour
1.52E-08mmHg at 25°C
Refractive Index
1.661
Safety and Handling
Transport
20kgs
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 28721-07-5 EC: BAS 03539489 ·ECHA C&L Inventory for CAS: CAS: 28721-07-5 EC: BAS 03539489
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:252.273g/mol
  • Molecular Formula:C20H14N6O3S3
  • Compound Is Canonicalized:True
  • Exact Mass:252.09
  • Monoisotopic Mass:252.09
  • Complexity:382
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:63.4A^2
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgAQAAAADAyBmAAxwINAAACI AqRSUACCAAAlAgAIiAEAZMiIIHrAlZGEIYhghALIyecciMCOAAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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