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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:tetrasodium;phosphonato phosphate
CAS No.: 7722-88-5
Molecular Weight:265.9
Modify Date.: 2022-03-05 01:52
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.
7722-88-5
1.4 CID
24403
1.5 EINECS(EC#)
283-472-2
1.6 Molecular Formula
C10H12ClNO (isomer)
1.7 Inchi
InChI=1S/4Na.H4O7P2/c;;;;1-8(2,3)7-9(4,5)6/h;;;;(H2,1,2,3)(H2,4,5,6)/q4*+1;/p-4
1.8 InChkey
FQENQNTWSFEDLI-UHFFFAOYSA-J
1.9 Canonical Smiles
[O-]P(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
1.10 Isomers Smiles
[O-]P(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
2. Properties
3.1 Density
1.36
3.1 Melting point
880℃
3.1 Boiling point
490.2°Cat760mmHg
3.1 Refractive index
INDEX OF REFRACTION: 1.425
3.1 Flash Point
°C
3.1 Vapour pressure
0 mm Hg (approx) (NIOSH, 2016)
3.1 Precise Quality
265.87100
3.1 PSA
155.23000
3.1 logP
0.94120
3. Safety and Handling
4.1 Symbol
GHS05;GHS07;
4.1 Signal Word
DANGER
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S36
4.1 Hazard Declaration
H302; H318
4.1 RIDADR
无资料?
4.1 Caution Statement
P280; P305 + P351 + P338
4.1 WGK Germany
3
4.1 RTECS
UX7350000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 265.9g/mol
  • Molecular Formula: C10H12ClNO
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 265.87100346
  • Monoisotopic Mass: 265.87100346
  • Complexity: 124
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 136
  • Heavy Atom Count: 13
  • 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: 5
  • CACTVS Substructure Key Fingerprint: AAADcQAAODMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAABAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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