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Home> Encyclopedia > Hot Product Listed 6   > 6H-Purin-6-one,1,9-dihydro-9-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, (2S-trans)- (9CI)
3225-26-1 structure

6H-Purin-6-one,1,9-dihydro-9-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, (2S-trans)- (9CI)

Iupac Name:(1-$l^{1}-oxidanyl-2,2,6,6-tetramethylpiperidin-4-yl) benzoate
CAS No.:3225-26-1
Molecular Weight:276.356
Molecular Formula:C17H14O6 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C16H22NO3/c1-15(2)10-13(11-16(3,4)17(15)19)20-14(18)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3
InChkey
MJEDTBDGYVATPI-UHFFFAOYSA-N
Canonical Smiles
CC1(CC(CC(N1[O])(C)C)OC(=O)C2=CC=CC=C2)C
Properties
Density
1.457
Melting Point
99-101 °C(lit.)
Safety and Handling
Safety Statements
Risk Statements 36/37/38Safety Statements 22-24/25WGK Germany 3
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2B

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H320 Causes eye irritation

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

Response

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

P330 Rinse mouth.

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.

P314 Get medical advice/attention if you feel unwell.

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:276.356g/mol
  • Molecular Formula:C17H14O6
  • Compound Is Canonicalized:True
  • Exact Mass:276.16
  • Monoisotopic Mass:276.16
  • Complexity:341
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:30.5A^2
  • Heavy Atom Count:20
  • 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: AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAEAAAADJyhmAIyCIIQBACI AiDSCAACAAAkAAAoiAEACMgIJjKAtRiGMQAmwAGIqYeYyGCOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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