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Home> Hot Product Listed L   > LYDPYVLIZGQINV-UHFFFAOYSA-N
81335-77-5 structure

LYDPYVLIZGQINV-UHFFFAOYSA-N

Iupac Name:5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
CAS No.:81335-77-5
Molecular Weight:289.33
Molecular Formula:C6H9BRO4 (isomer)
Names and Identifiers
Synonyms

2-(1,3-diketoisoindolin-2-yl)thioacetamide 2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)ethanethioamide 2-(1,3-dioxo-2,3-dihydro-1h-isoindol-2-yl)ethanethioamide 2-(1,3-dioxo-2-isoindolinyl)thioacetamide 2-(1,3-dioxoisoindol-2-yl)ethanethioamide 2-(1,3-dioxoisoindolin-2-yl)ethanethioamide 2-(1,3-dioxoisoindolin-2-yl)thioacetamide 2h-isoindole-2-ethanethioamide, 1,3-dihydro-1,3-dioxo- AC1Q501A AK422880 AKOS000178584 AZ0001-0384 EN300-37019 mfcd09934751 MOLPORT-004-335-062 phthalimidothioacetamide SCHEMBL1358387 ZINC19441513

Inchi
InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)
InChkey
XVOKUMIPKHGGTN-UHFFFAOYSA-N
Canonical Smiles
CCC1=CN=C(C(=C1)C(=O)O)C2=NC(C(=O)N2)(C)C(C)C
Properties
Melting Point
169-173°C
Refractive Index
1.5600 (estimate)
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 81335-77-5 EC: LYDPYVLIZGQINV-UHFFFAOYSA-N ·ECHA C&L Inventory for CAS: CAS: 81335-77-5 EC: LYDPYVLIZGQINV-UHFFFAOYSA-N
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H400 Very toxic to aquatic life

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

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:289.33g/mol
  • Molecular Formula:C6H9BRO4
  • Compound Is Canonicalized:True
  • Exact Mass:289.143
  • Monoisotopic Mass:289.143
  • Complexity:475
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:91.6A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBzMAAAAAAAAAAAAAAAAAAAAQAAAAAsAAAAAAAAAAABgAAAHgAQCAAADYjBngQ/iJLIEgCo Azf3fACCgCE1ACAB2CGoTNgIZvrAnZGUcYhmxAHI2ce82QIOgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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