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Home> Hot Product Listed 4   > 4-{(2E)-2-[(3S,5S)-3,5-dimethyl-2-oxocyclohexylidene]ethyl}piperidine-2,6-dione
7250-53-5 structure

4-{(2E)-2-[(3S,5S)-3,5-dimethyl-2-oxocyclohexylidene]ethyl}piperidine-2,6-dione

Iupac Name:quinoline-5-carboxylic acid
CAS No.:7250-53-5
Molecular Weight:173.171
Molecular Formula:C7H6F3NS·1/2ZN (isomer)
Names and Identifiers
Synonyms

(3S-trans)-4-(2-(3,5-Dimethyl-2-oxocyclohexylidene)ethyl)-2,6-piperidinedione 2,6-Piperidinedione, 4-(2-(3,5-dimethyl-2-oxocyclohexylidene)ethyl)-, (3S-trans)- 4-[(2E)-2-[(3S,5S)-3,5-dimethyl-2-oxocyclohexylidene]ethyl]piperidine-2,6-dione AC1O5UZZ

Inchi
InChI=1S/C10H7NO2/c12-10(13)8-3-1-5-9-7(8)4-2-6-11-9/h1-6H,(H,12,13)
InChkey
RAYMXZBXQCGRGX-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=C2C=CC=NC2=C1)C(=O)O
Properties
Melting Point
>300°C
Flash Point
189.7°C
Safety and Handling
Risk Statements
36/37/38
Safety Statements
26-36-37/39
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:173.171g/mol
  • Molecular Formula:C7H6F3NS·1/2ZN
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.2
  • Exact Mass:173.048
  • Monoisotopic Mass:173.048
  • Complexity:205
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:50.2A^2
  • Heavy Atom Count:13
  • 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: AAADcYByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgAACAAADAjBngQ8yPIIEgCo AzT3TACCgCA1AiAI2CE4bNgIJvLAlZGEcQhkwAHI2Ye8yKCOgAAAQAASAAAAAACAACQAAAAAAAAA AA==
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