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Home> Hot Product Listed F   > F6064-2224
5874-97-5 structure

F6064-2224

Iupac Name:5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol;sulfuric acid
CAS No.:5874-97-5
Molecular Weight:520.594
Molecular Formula:C23H30N2O6S (isomer)
Names and Identifiers
Synonyms

(2-chlorophenyl)(3-(3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl)azetidin-1-yl)methanone 2-{5-[1-(2-chlorobenzoyl)azetidin-3-yl]-1,2,4-oxadiazol-3-yl}pyrazine AKOS024530842 MCULE-4690164496 MOLPORT-027-839-664 ZINC49485179

Inchi
InChI=1S/2C11H17NO3.H2O4S/c2*1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8;1-5(2,3)4/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4)
InChkey
MKFFGUZYVNDHIH-UHFFFAOYSA-N
Canonical Smiles
CC(C)NCC(C1=CC(=CC(=C1)O)O)O.CC(C)NCC(C1=CC(=CC(=C1)O)O)O.OS(=O)(=O)O
Safety and Handling
Risk Statements
20
Safety Statements
Poison by subcutaneous and intravenous routes. Moderately toxic by intraduodenal route. Mildly toxic by ingestion. An experimental teratogen. When heated to decomposition it emits toxic fumes of NOx and SOx. See also SULFATES.
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:520.594g/mol
  • Molecular Formula:C23H30N2O6S
  • Compound Is Canonicalized:True
  • Exact Mass:520.209
  • Monoisotopic Mass:520.209
  • Complexity:258
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:10
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:228A^2
  • Heavy Atom Count:35
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADcfB7PABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADDzhmAYyBoLAAoCA AiBCADACAAAgIAAAiIAOCIgKNyKCkROEcAAl0BWYmAfQ8LYOAAABCAAAAAAAAAIQAAAAAAAAAAAA AA==
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