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Home> Hot Product Listed S   > STOCK3S-59029
104098-48-8 structure

STOCK3S-59029

Iupac Name:azanium;5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate
CAS No.:104098-48-8
Molecular Weight:292.339
Molecular Formula:C14H13N3O (isomer)
Names and Identifiers
Synonyms

2-chloro-n-{3-chloro-4-[4-(phenylcarbonyl)piperazin-1-yl]phenyl}-4-nitrobenzamide AKOS005609736 MOLPORT-000-801-485 STK864141 ZINC9011742

Inchi
InChI=1S/C14H17N3O3.H3N/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10;/h5-7H,1-4H3,(H,18,19)(H,16,17,20);1H3
InChkey
FBJUTZMAUXJMMH-UHFFFAOYSA-N
Canonical Smiles
CC1=CN=C(C(=C1)C(=O)[O-])C2=NC(C(=O)N2)(C)C(C)C.[NH4+]
Properties
Vapour
5.72E-10mmHg at 25°C
HS Code
29333990
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:292.339g/mol
  • Molecular Formula:C14H13N3O
  • Compound Is Canonicalized:True
  • Exact Mass:292.154
  • Monoisotopic Mass:292.154
  • Complexity:455
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:95.5A^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:2
  • CACTVS Substructure Key Fingerprint: AAADceBzsAAAAAAAAAAAAAAAAAAAAQAAAAAsAAAAAAAAAAABgAAAHgAQAAAADYjBngQ/iJLIEACo Azf3fACCgCE1ACAB2CGoTNgIZvrAnZGUMYhmxAHIyce8EQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
 
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