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Home> Hot Product Listed A   > AKOS004997506
50-28-2 structure

AKOS004997506

CAS No.:50-28-2
Molecular Weight:272.38196
Molecular Formula:C22H18F3N5O2 (isomer)
Names and Identifiers
Synonyms

F3382-1209 MCULE-7773060711 MOLPORT-010-774-065 n-(4-bromophenyl)-2-((5-((4-methoxyphenyl)sulfonyl)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetamide n-(4-bromophenyl)-2-({5-[(4-methoxyphenyl)sulfonyl]-6-oxo-1,6-dihydropyrimidin-2-yl}sulfanyl)acetamide n-(4-bromophenyl)-2-({5-[(4-methoxyphenyl)sulfonyl]-6-oxo-1,6-dihydropyrimidin-2-yl}thio)acetamide STL141878 ZINC46016403

Inchi
InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
InChkey
VOXZDWNPVJITMN-AWDGRILASA-N
Canonical Smiles
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
Isomers Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O
Properties
Melting Point
173℃
Refractive Index
1.599
Safety and Handling
Risk Statements
R45
Safety Statements
S53;S45
HazardClass
6.1
Hazard Note
H351; H360Fd; H362
PackingGroup
III
Transport
HAZARD
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  
FULL JOINT 0_10 view >
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
Bayer AG 2012
VALDEPHARM 2012
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 2

Reproductive toxicity, Category 1A

Reproductive toxicity, Additional category for effects on or via lactation

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H351 Suspected of causing cancer

H360 May damage fertility or the unborn child

H362 May cause harm to breast-fed children

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.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P263 Avoid contact during pregnancy and while nursing.

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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:272.38196g/mol
  • Molecular Formula:C22H18F3N5O2
  • XLogP3-AA:4
  • Exact Mass:272.17763
  • Monoisotopic Mass:272.17763
  • Complexity:382
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.5
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:5
  • 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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Recommended Suppliers
  • Tel:86-717-4128488
  • Fax:86-0717-4460150
  • Tel:86-0-17531149861
  • Fax:86-0-17531149861
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:86-311-66561638
  • Fax:86-311-66561638
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:86-571-86820258
  • Fax:86-571-86821328
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-27-13407111142
  • Fax:86-27-13407111142
  • Tel:86-25-83697070
  • Fax:86-25-83453275
 
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