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Home> Hot Product Listed S   > STK132174
134-03-2 structure

STK132174

Iupac Name:sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate
CAS No.:134-03-2
Molecular Weight:198.106
Molecular Formula:C11H14CL2N4O (isomer)
Names and Identifiers
Synonyms

(4-chlorophenyl)methyl 2-[(2-phenylacetyl)amino]acetate 4-chlorobenzyl n-(phenylacetyl)glycinate AC1LPIR5 AKOS005403672 MOLPORT-001-560-914 ZINC1165241

Inchi
InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1/t2-,5+;/m0./s1
InChkey
PPASLZSBLFJQEF-RXSVEWSESA-M
Canonical Smiles
C(C(C1C(=C(C(=O)O1)[O-])O)O)O.[Na+]
Isomers Smiles
C([C@@H]([C@@H]1C(=O)C(=C(O1)O)O)O)O
Properties
Melting Point
219-221℃
Vapour
1.62E-14mmHg at 25°C
Refractive Index
105.5 ° (C=10, H2O)
Alpha
104 o (C=1, H2O 25 oC)
Safety and Handling
Risk Statements
R68
Safety Statements
24/25
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 100_1000 view >
Registered companies:
Registrant / Supplier details Latest dossier received
DSM Nutritional Products (UK) Ltd 2012
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:198.106g/mol
  • Molecular Formula:C11H14CL2N4O
  • Compound Is Canonicalized:True
  • Exact Mass:198.014
  • Monoisotopic Mass:198.014
  • Complexity:237
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:110A^2
  • Heavy Atom Count:13
  • 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: AAADcYBgOCAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgCI AADQCAIAAAAgIAAACABAAEgBFAAAIAACUAAFwAALIQJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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