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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-methoxy-7,7-dimethyl-8,9-dihydro-5H-benzo[7]annulen-6-one
CAS No.: 68592-05-2
Molecular Weight:218.29
Modify Date.: 2022-07-23 10:26
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.
68592-05-2
1.4 CID
12784474
1.5 EINECS(EC#)
283-472-2
1.6 Molecular Formula
C10H12ClNO (isomer)
1.7 Inchi
InChI=1S/C14H18O2/c1-14(2)8-7-11-10(9-13(14)15)5-4-6-12(11)16-3/h4-6H,7-9H2,1-3H3
1.8 InChkey
AZQBQAVAYXEKOO-UHFFFAOYSA-N
1.9 Canonical Smiles
CC1(CCC2=C(CC1=O)C=CC=C2OC)C
1.10 Isomers Smiles
CC1(CCC2=C(CC1=O)C=CC=C2OC)C
2. Properties
2.1 Density
1.36
2.1 Boiling point
490.2°Cat760mmHg
2.1 Flash Point
°C
3. Computational chemical data
  • Molecular Weight: 218.29g/mol
  • Molecular Formula: C10H12ClNO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.9
  • Exact Mass: 218.130679813
  • Monoisotopic Mass: 218.130679813
  • Complexity: 270
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 26.3
  • Heavy Atom Count: 16
  • 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: AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABgAAAAABAAAAGgAAAAAADgSAmAIyBoAABACIAqBSAAACCAAgIAAIiAEGCIgMJjKENRqAMCAkwBEIqAeIzPDPgAABAAAYAAAAAAIAADAAAAAAAAAAAA==
5. Realated Product Infomation