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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)

CAS No.: 86478-75-3
Molecular Weight:234.29
Modify Date.: 2022-08-07 06:55
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.
86478-75-3
1.4 CID
13210368
1.5 EINECS(EC#)
283-472-2
1.6 Molecular Formula
C10H12ClNO (isomer)
1.7 Inchi
InChI=1S/C13H18N2O2/c1-4-12(16)15-11-7-5-6-10(8-11)13(17)14-9(2)3/h5-9H,4H2,1-3H3,(H,14,17)(H,15,16)
1.8 InChkey
CWYHWLFLWYJOPW-UHFFFAOYSA-N
1.9 Canonical Smiles
CCC(=O)NC1=CC=CC(=C1)C(=O)NC(C)C
1.10 Isomers Smiles
CCC(=O)NC1=CC=CC(=C1)C(=O)NC(C)C
2. Properties
2.1 Density
1.36
2.1 Boiling point
490.2°Cat760mmHg
2.1 Refractive index
1.552 (Predicted)
2.1 Flash Point
°C
2.1 Vapour pressure
0.0±1.1 mmHg at 25°C (Predicted)
2.1 logP
1.48 (Predicted)
3. Computational chemical data
  • Molecular Weight: 234.29g/mol
  • Molecular Formula: C10H12ClNO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.6
  • Exact Mass: 234.136827821
  • Monoisotopic Mass: 234.136827821
  • Complexity: 277
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 58.2
  • 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: AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADCjBmAQywILAAACIAiVSUACCAAAlAgAIiIEIZMgIIDLAlZGEIQhglgDIyYcciACOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==
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