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Home> Hot Product Listed 8   > 8P-818
86541-74-4 structure

8P-818

Iupac Name:2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;hydrochloride
CAS No.:86541-74-4
Molecular Weight:460.955
Molecular Formula:C18H14F3N3O3S (isomer)
Names and Identifiers
Synonyms

6-chloro-n-methyl-2-(methylsulfanyl)-n-phenylpyrimidin-4-amine 6-chloro-n-methyl-2-methylsulfanyl-n-phenylpyrimidin-4-amine AC1LSHMX AKOS005101696 KS-00003EYR MCULE-7066552246 MOLPORT-002-880-874 ZINC1402778

Inchi
InChI=1S/C24H28N2O5.ClH/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28;/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28);1H/t19-,20-;/m0./s1
InChkey
VPSRQEHTHIMDQM-FKLPMGAJSA-N
Canonical Smiles
CCOC(=O)C(CCC1=CC=CC=C1)NC2CCC3=CC=CC=C3N(C2=O)CC(=O)O.Cl
Isomers Smiles
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O.Cl
Properties
Melting Point
188-190°C
Safety and Handling
Safety Statements
S22;S24/25
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 86541-74-4 EC: 8P-818 ·ECHA C&L Inventory for CAS: CAS: 86541-74-4 EC: 8P-818
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:460.955g/mol
  • Molecular Formula:C18H14F3N3O3S
  • Compound Is Canonicalized:True
  • Exact Mass:460.176
  • Monoisotopic Mass:460.176
  • Complexity:619
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:95.9A^2
  • Heavy Atom Count:32
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgAQCAAADCjhmAYyyIPABgCI AiXSWACCAAAhAgAIiIGIZIgKYDLAkbGXIAhklgDYyAeYyLCOAAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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