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Adenosine,8-[[2-[(chloroacetyl)amino]ethyl]thio]-, cyclic 3',5'-(hydrogen phosphate)(9CI) structure
Adenosine,8-[[2-[(chloroacetyl)amino]ethyl]thio]-, cyclic 3',5'-(hydrogen phosphate)(9CI) structure

Adenosine,8-[[2-[(chloroacetyl)amino]ethyl]thio]-, cyclic 3',5'-(hydrogen phosphate)(9CI)

Iupac Name:methyl 4-[[3-(trifluoromethyl)phenyl]methoxy]-[1,4]benzodioxino[3,2-b]quinoxaline-2-carboxylate
CAS No.: 353267-03-5
Molecular Weight:468.4
Modify Date.: 2022-09-06 11:52
1. Names and Identifiers
1.1 Name
Adenosine,8-[[2-[(chloroacetyl)amino]ethyl]thio]-, cyclic 3',5'-(hydrogen phosphate)(9CI)
1.2 Synonyms

8-(Chloroacetylaminoethylthio)cyclic amp 8-Caet-camp Adenosine, 8-((2-((chloroacetyl)amino)ethyl)thio)-, cyclic 3',5'-(hydrogen phosphate)

1.3 CAS No.
353267-03-5
1.4 CID
1211563
1.5 EINECS(EC#)
283-472-2
1.6 Molecular Formula
C10H12ClNO (isomer)
1.7 Inchi
InChI=1S/C24H15F3N2O5/c1-31-23(30)14-10-18(32-12-13-5-4-6-15(9-13)24(25,26)27)20-19(11-14)33-21-22(34-20)29-17-8-3-2-7-16(17)28-21/h2-11H,12H2,1H3
1.8 InChkey
CEWYBLQMGSEHFH-UHFFFAOYSA-N
1.9 Canonical Smiles
COC(=O)C1=CC2=C(C(=C1)OCC3=CC(=CC=C3)C(F)(F)F)OC4=NC5=CC=CC=C5N=C4O2
1.10 Isomers Smiles
COC(=O)C1=CC2=C(C(=C1)OCC3=CC(=CC=C3)C(F)(F)F)OC4=NC5=CC=CC=C5N=C4O2
2. Properties
2.1 Density
1.36
2.1 Boiling point
490.2°Cat760mmHg
2.1 Refractive index
1.622 (Predicted)
2.1 Flash Point
°C
2.1 Vapour pressure
0.0±1.6 mmHg at 25C (Predicted)
2.1 logP
5.76 (Predicted)
3. Computational chemical data
  • Molecular Weight: 468.4g/mol
  • Molecular Formula: C10H12ClNO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 5.5
  • Exact Mass: 468.09330607
  • Monoisotopic Mass: 468.09330607
  • Complexity: 725
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 10
  • Topological Polar Surface Area: 79.8
  • Heavy Atom Count: 34
  • 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: AAADccB7OYAAAAAAAAAAAAAAAAAAAAAAAAA8aMECAAAAAACx9AAAHwAAAAAADAyhnhIyzrIIFACoAyTyTASCiCQlciAImCE3/NgPZ/LEtZufOSrlwBXa6Yfa7HzOIAADCAAAQCBAAAYQAACAQAAAAAAAAA==
5. Realated Product Infomation