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Home> Hot Product Listed D   > Dexibuprofen lysine
21462-39-5 structure

Dexibuprofen lysine

Iupac Name:(2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrochloride
CAS No.:21462-39-5
EINECS(EC#): 211-546-6
Molecular Weight:461.439
Molecular Formula: (isomer)
Names and Identifiers
Synonyms

(2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid D03718 dexibuprofen lysine (usan) dexibuprofen lysine monohydrate doctrin (tn) SCHEMBL379398 S-Form L-lysine salt monohydrate T179MT9211

Inchi
InChI=1S/C18H33ClN2O5S.ClH/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4;/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25);1H/t9?,10-,11+,12?,13+,14-,15-,16-,18-;/m1./s1
InChkey
AUODDLQVRAJAJM-GQYOKNPUSA-N
Canonical Smiles
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl.Cl
Properties
Density
1.65
Melting Point
143 °C
Boiling Point
509.7°Cat760mmHg
Vapour
1.79E-19mmHg at 25°C
Refractive Index
143 ° (C=2, H2O)
Flash Point
171.8°C
HS Code
29419000
Safety and Handling
Risk Statements
36/37/38
Safety Statements
26-37/39
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
UNION QUIMICO FARMACÉUTICA S.A. 2015
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

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

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P264 Wash ... thoroughly after handling.

Response

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

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

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

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

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:461.439g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • Exact Mass:460.157
  • Monoisotopic Mass:460.157
  • Complexity:502
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:128A^2
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:7
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB7OABGAAAAAAAAAAAAAAAAAWAAAAAkAAAAAAAAAAAAAAAAHgYQCAAADT/lwEaCAAPABggI AAEQEAAAAAAAABAAAIGIAgADUBIhgCBXQAAHFgCTAAH42aOOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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  • Fax:0086-27-59524646
  • Tel:86-571-88938639
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