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Home> Encyclopedia > Hot Product Listed 6   > 6H-Purin-6-one,2-[2-ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-1,9-dihydro-9-propyl-
2523-42-4 structure

6H-Purin-6-one,2-[2-ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-1,9-dihydro-9-propyl-

Iupac Name:2-iodo-9H-fluorene
CAS No.:2523-42-4
Molecular Weight:292.119
Molecular Formula:C8H11N5O (isomer)
Names and Identifiers
Synonyms

Piperazine,1-[[3-(6,9-dihydro-6-oxo-9-propyl-1H-purin-2-yl)-4-ethoxyphenyl]sulfonyl]-4-methyl-(9CI) UK 93928

Inchi
InChI=1S/C13H9I/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2
InChkey
VNYQUOAQPXGXQO-UHFFFAOYSA-N
Canonical Smiles
C1C2=CC=CC=C2C3=C1C=C(C=C3)I
Properties
Density
1.21
Melting Point
126-129 °C
Vapour
1.66E-05mmHg at 25°C
Refractive Index
1.711 
Flash Point
500.8°C
HS Code
2903999090
Safety and Handling
Risk Statements
R51/53
Safety Statements
Hazard Codes N,XiRisk Statements 51/53Safety Statements 61RIDADR UN 3077 9/PG 3 WGK Germany 3 Hazard Note Irritant
Transport
UN 3077 9/PG 3
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P391 Collect spillage.

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:292.119g/mol
  • Molecular Formula:C8H11N5O
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.8
  • Exact Mass:291.975
  • Monoisotopic Mass:291.975
  • Complexity:213
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:0A^2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:0
  • 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: AAADccBwAAAAAgAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAGAAgAAAADACCGAAwAIAAAACA AiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOgAAAAAAQAAAAAAAAACAAAQAACAAA AA==
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