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Home> Hot Product Listed 7   > 7,9-Dioxa-3-azabicyclo[4.2.1]nonane-8-carboxylicacid,6-ethyl-2-oxo-,methylester,(1R,6S,8R)-(9CI)
62669-66-3 structure

7,9-Dioxa-3-azabicyclo[4.2.1]nonane-8-carboxylicacid,6-ethyl-2-oxo-,methylester,(1R,6S,8R)-(9CI)

Iupac Name:[9-(2-carboxyphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;perchlorate
CAS No.:62669-66-3
Molecular Weight:514.959
Molecular Formula:C9H10FN (isomer)
Names and Identifiers
Synonyms

(1r,6s,8r)-2-oxo-6-ethyl-7,9-dioxa-3-azabicyclo[4.2.1]nonane-8-carboxylic acid methyl ester 7,9-dioxa-3-azabicyclo[4.2.1]nonane-8-carboxylic acid, 6-ethyl-2-oxo-, methyl ester, (1r,6s,8r)- (9ci) KB-297256 methyl (1r,6s,8r)-6-ethyl-2-oxo-7,9-dioxa-3-azabicyclo[4.2.1]nonane-8-carboxylate ZINC39102873

Inchi
InChI=1S/C26H26N2O3.ClHO4/c1-5-27-21-13-23-19(11-15(21)3)25(17-9-7-8-10-18(17)26(29)30)20-12-16(4)22(28-6-2)14-24(20)31-23;2-1(3,4)5/h7-14,27H,5-6H2,1-4H3,(H,29,30);(H,2,3,4,5)
InChkey
WRJTXSZPMAXPRF-UHFFFAOYSA-N
Canonical Smiles
CCNC1=C(C=C2C(=C1)OC3=CC(=[NH+]CC)C(=CC3=C2C4=CC=CC=C4C(=O)O)C)C.[O-]Cl(=O)(=O)=O
Properties
Melting Point
>300 °C(lit.)
Safety and Handling
Risk Statements
22
Safety Statements
S22;S24/25
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable solids, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H228 Flammable solid

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

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

Response

P370+P378 In case of fire: Use ... to extinguish.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:514.959g/mol
  • Molecular Formula:C9H10FN
  • Compound Is Canonicalized:True
  • Exact Mass:514.151
  • Monoisotopic Mass:514.151
  • Complexity:888
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:147A^2
  • Heavy Atom Count:36
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgAQCAAADAzBmAQyzoLABgCo AyTyTACCCAAlIgAIiIE+bNgMJjLEtZuGeSjm0BnI+YeY2POOqAACAgAaAABQAAQEADQAAAAAAAAA AA==
 
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