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82159-09-9 structure

Epalrestat

Iupac Name:2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CAS No.:82159-09-9
Molecular Weight:319.393
Molecular Formula:C15H13NO3S2 (isomer)
1. Names and Identifiers
1.1 Synonyms

(5-[(e)-2-methyl-3-phenyl-prop-2-en-(z)-ylidene]-4-oxo-2-thioxo-thiazolidin-3-yl)-acetic acid 82159- (e,e)-2-[5-(2-methyl-3-phenyl-prop-2-enylidene)-4-oxo-2-sulfanylidene-thiazo lidin-3-yl]acetic acid [5-(2-methyl-3-phenyl-allylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-acetic acid {(5z)-5-[(2e)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid {(5z)-5-[(2e)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid {5-[(e)-2-methyl-3-phenyl-prop-2-en-(z)-ylidene]-4-oxo-2-thioxo-thiazolidin-3-yl}-acetic acid 159e099 2-((z)-5-((e)-2-methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid 2-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid 2-[(5z)-5-[(2e)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid 2-[(5z)-5-[(e)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid 2-[(5Z)-5-[(E)-2-methyl-3-phenyl-prop-2-enylidene]-4-oxo-2-sulfanylidene-thiazolidin-3-yl]acetic acid 2-[5-((2e)-2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3 -yl]acetic acid 3-carboxymethyl-5-(methyl-3-phenylpropenylidene)rhodanine 3-thiazolidineacetic acid, 5-(2-methyl-3-phenyl-2-propenylidene)-4-oxo-2-thioxo-, (e,e)- 3-Thiazolidineacetic acid,5-[(2E)-2-methyl-3-phenyl-2-propenylidene]- 4-oxo-2-thioxo-,(5Z)- 3-thiazolidineaceticacid,5-(2-methyl-3-phenyl-2-propenylidene)-4-oxo-2-thioxo 424DV0807X 5-((1z,2e)-2-methyl-3-phenylpropenylidene)-4-oxo-2-thioxo-3-thiazolidineacet 5-((1z,2e)-2-methyl-3-phenylpropenylidene)-4-oxo-2-thioxo-3-thiazolidineacetic acid 5-((z,e)-beta-methylcinnamylidene)-4-oxo-2-thioxo-3-thiazolidineacetic acid AB0013381 AB00647195_06 AB2000440 AC1LU7S3 AJ-26822 AK-47571 akos bbs-00007767 AKOS000274207 aldorin (tn) api0002559 AS-13345 bb_sc-09906 BBL029067 BCP0726000053 BCP9000649 bdbm50049730 BG00648173 BIO-0155 BR-47571 c15h13no3s2 chebi:31539 chembl56337 CHNUOJQWGUIOLD-NFZZJPOKSA-N CS-2417 D01688 D03KOZ D0T6NN DR001407 e)-(e E0906 eabeth EBD24300 EN300-00728 Epalrestat (JAN) epalrestat (jan/inn) epalrestat (jp17/inn) epalrestat [inn] epalrestat(kinedak) Epalrestate epalrestatum epalrestatum [latin] Epatrestat HE391943 HMS2747M09 HY-66009 I01-1929 kinedak kinedak (tn) LS-151103 mfcd00865484 MLS000806985 MOLPORT-000-436-626 NCGC00164613-01 ono 2 ono 2235 ono-2 ono-2235 otava-bb bb7211260020 Properties: orange red crystalline powder, with special odor REGID_FOR_CID_1549120 S2035 S-2360 SBB015450 SCHEMBL49049 smr000414799 ST24021618 ST50054938 STK337187 unii-424dv0807x ZINC1533688

1.2 Inchi
InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-
1.3 InChkey
CHNUOJQWGUIOLD-NFZZJPOKSA-N
1.4 Canonical Smiles
CC(=CC1=CC=CC=C1)C=C2C(=O)N(C(=S)S2)CC(=O)O
1.5 Isomers Smiles
C/C(=C\C1=CC=CC=C1)/C=C\2/C(=O)N(C(=S)S2)CC(=O)O
2. 3D Conformer
3. Properties
3.1 Appearance
Deep red acicular crystal
3.2 Density
1.43
3.3 Melting Point
210-217 oC
3.4 Boiling Point
516.8 oC at 760 mmHg
3.5 Refractive Index
1.705
3.6 Flash Point
266.4 oC
3.7 Solubility
Soluble in water
3.8 Storage temp
Store in original container in a cool dark place.
4. Safety and Handling
4.1 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 oral > 1gm/kg (1000mg/kg) ? Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 23, Pg. 201, 1992.
mouse LD50 intraperitoneal 687mg/kg (687mg/kg) ? Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 23, Pg. 201, 1992.
mouse LD50 intravenous 255ug/kg (0.255mg/kg) ? Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 23, Pg. 201, 1992.
mouse LD50 oral 3200mg/kg (3200mg/kg) ? Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 23, Pg. 201, 1992.
mouse LD50 subcutaneous > 3gm/kg (3000mg/kg) ? Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 23, Pg. 201, 1992.
rat LD50 intraperitoneal 922gm/kg (922000mg/kg) ? Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 23, Pg. 201, 1992.
rat LD50 intravenous 255ug/kg (0.255mg/kg) ? Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 23, Pg. 201, 1992.
rat LD50 oral 5300ug/kg (5.3mg/kg) ? Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 23, Pg. 201, 1992.
rat LD50 subcutaneous > 3gm/kg (3000mg/kg) ? Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 23, Pg. 201, 1992.

4.2 Specification

?Epalrestat , its cas register number is 82159-09-9. It also can be called {(5Z)-5-[(2E)-2-Methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid ; 5-((Z,E)-beta-Methylcinnamylidene)-4-oxo-2-thioxo-3-thiazolidineacetic acid ; and Epalrestatum?.?Epalrestat (82159-09-9) should be stored in original container in a cool dark place.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:319.393g/mol
  • Molecular Formula:C15H13NO3S2
  • Compound Is Canonicalized:True
  • Exact Mass:319.034
  • Monoisotopic Mass:319.034
  • Complexity:519
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:115A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccByMABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgQACAAADADB2AQyCIMAAgiM AiHSGACCAABgABgIiACIAMgKICKAETCAIAAghgCYiYcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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