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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:1-(3-bromophenyl)-2-morpholin-4-ylethane-1,2-dione
CAS No.: 1391739-30-2
Molecular Weight:298.136
Modify Date.: 2018-07-03 15:10
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.
1391739-30-2
1.4 CID
71501108
1.5 EINECS(EC#)
283-472-2
1.6 Molecular Formula
C10H12ClNO (isomer)
1.7 Inchi
InChI=1S/C12H12BrNO3/c13-10-3-1-2-9(8-10)11(15)12(16)14-4-6-17-7-5-14/h1-3,8H,4-7H2
1.8 InChkey
FGGWOFHQAPFKMG-UHFFFAOYSA-N
1.9 Canonical Smiles
C1COCCN1C(=O)C(=O)C2=CC(=CC=C2)Br
1.10 Isomers Smiles
C1COCCN1C(=O)C(=O)C2=CC(=CC=C2)Br
2. Properties
3.1 Density
1.36
3.1 Boiling point
490.2°Cat760mmHg
3.1 Flash Point
°C
3. Computational chemical data
  • Molecular Weight: 298.136g/mol
  • Molecular Formula: C10H12ClNO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.6
  • Exact Mass: 297.00006
  • Monoisotopic Mass: 297.00006
  • Complexity: 302
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 46.6
  • Heavy Atom Count: 17
  • 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: AAADccByMAAAEAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgBAAAABrAThmAYwAIMABACIAqFSEAACAAAkAAQIiAGIAOgKIDKAlTGHIQAghgCYi5cYiICOAAAAEAAAAAAAAAAgAAAAAAAAAAAAAA==
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