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Home> Hot Product Listed Z   > ZINC14631401
75330-75-5 structure

ZINC14631401

Iupac Name:[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CAS No.:75330-75-5
Molecular Weight:404.547
Molecular Formula:C20H27N3O4S2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
InChkey
PCZOHLXUXFIOCF-BXMDZJJMSA-N
Canonical Smiles
CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C
Isomers Smiles
CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@
H](CC(=O)O3)O)C
Properties
Melting Point
175℃
Refractive Index
320 ° (C=0.5, CH3CN)
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S22;S24/25
HazardClass
9
PackingGroup
III
Transport
3077
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
TEVA Pharmaceutical Works Private Ltd. Co. 2012
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Carcinogenicity, Category 2

Reproductive toxicity, 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

H351 Suspected of causing cancer

H361 Suspected of damaging fertility or the unborn child

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.

P201 Obtain special instructions before use.

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

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.

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:404.547g/mol
  • Molecular Formula:C20H27N3O4S2
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.3
  • Exact Mass:404.256
  • Monoisotopic Mass:404.256
  • Complexity:666
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:72.8A^2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:8
  • 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: AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAkQIAAAAAAAACAAAAAGgAACAAADRSggAICCAAABgCI AiDSCAAAAAAgAAAICAEAAAgIEBYAAQACQAAF4AAIgAOIzPDOgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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Recommended Suppliers
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  • Fax:86-22-58951207
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-21-33758180
  • Fax:86-21-51685790
  • Tel:86-571-85829152
  • Fax:86-571-85829153
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