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Home> Hot Product Listed 2   > (2e)-3-(2-fluorophenyl)-n-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
50-03-3 structure

(2e)-3-(2-fluorophenyl)-n-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide

CAS No.:50-03-3
Molecular Weight:404.49658
Molecular Formula:C17H23NO4 (isomer)
Names and Identifiers
Synonyms

(e)-3-(2-fluorophenyl)-n-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)acrylamide KB-02450 ZINC91351712

Inchi
InChI=1/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
InChkey
ALEXXDVDDISNDU-MCHRFJOXSA-N
Canonical Smiles
CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O
Isomers Smiles
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]
34C)O)C)O
Properties
Melting Point
222-225℃
Refractive Index
1.572
Safety and Handling
Risk Statements
R63
Safety Statements
S36;S37
Transport
OTH
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
[Confidential] 2007
Bayer AG 2010
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:404.49658g/mol
  • Molecular Formula:C17H23NO4
  • XLogP3-AA:2.2
  • Exact Mass:404.219889
  • Monoisotopic Mass:404.219889
  • Complexity:786
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:101
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:7
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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