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Home> Encyclopedia > Hot Product Listed 5   > 5,8-Quinolinedione,6-amino-7-(methylthio)-
2239-64-7 structure

5,8-Quinolinedione,6-amino-7-(methylthio)-

Iupac Name:9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CAS No.:2239-64-7
Molecular Weight:268.291
Molecular Formula:C11H8CLNO2S (isomer)
Names and Identifiers
Synonyms

6-amino-7-(methylsulfanyl)quinoline-5,8-dione 6-amino-7-methylmercapto-chinolin-5,8-chinon 6-amino-7-methylsulfanyl-5,8-quinolinequinone 6-amino-7-methylsulfanyl-quinoline-5,8-dione 6-amino-7-methylsulfanylquinoline-5,8-dione AC1L5TKW AC1Q6BAY AKOS030558089 CHEMBL1096978 CTK5G9599 DTXSID00292367 HE231421 HE231422 nsc82132 nsc-82132

Inchi
InChI=1S/C10H12N4O3S/c15-2-6-5(16)1-7(17-6)14-4-13-8-9(14)11-3-12-10(8)18/h3-7,15-16H,1-2H2,(H,11,12,18)/t5-,6+,7+/m0/s1
InChkey
WACLJMMBCDNRJE-RRKCRQDMSA-N
Canonical Smiles
C1C(C(OC1N2C=NC3=C2NC=NC3=S)CO)O
Isomers Smiles
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=S)CO)O
Properties
Density
1.287
Boiling Point
497°Cat760mmHg
Vapour
1.23E-18mmHg at 25°C
Refractive Index
1.863
Safety and Handling
Risk Statements
22
Safety Statements
Hazard Codes XnRisk Statements 22Safety Statements 36WGK Germany 3 RTECS UP0762000
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:268.291g/mol
  • Molecular Formula:C11H8CLNO2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.1
  • Exact Mass:268.063
  • Monoisotopic Mass:268.063
  • Complexity:380
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:124A^2
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:3
  • 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: AAADccBzsABAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgQQCAAACBzh1gYFsBfMFgCk AQZhZACAgC0REKABUIAoVACBWAJAyAAeQAAPAALDACCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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