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Home> Hot Product Listed D   > Dodecanoic acid,12-[[4-azido-2-hydroxy-5-(iodo-125I)benzoyl]amino]- (9CI)
9007-28-7 structure

Dodecanoic acid,12-[[4-azido-2-hydroxy-5-(iodo-125I)benzoyl]amino]- (9CI)

CAS No.:9007-28-7
Molecular Weight:463.36854
Molecular Formula:C25H32CL2O6 (isomer)
Names and Identifiers
Synonyms

12-((5-iodo-4-azido-2-hydroxybenzoyl)amino)dodecanoate

Inchi
InChI=1S/C13H21NO15S/c1-2(15)14-3-8(7(19)13(28-11(3)22)29-30(23,24)25)26-12-6(18)4(16)5(17)9(27-12)10(20)21/h3-9,11-13,16-19,22H,1H3,(H,14,15)(H,20,21)(H,23,24,25)/t3-,4+,5+,6-,7-,8-,9+,11-,12-,13-/m1/s1
InChkey
KXKPYJOVDUMHGS-OSRGNVMNSA-N
Canonical Smiles
CC(=O)NC1C(C(C(OC1O)OS(=O)(=O)O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O
Isomers Smiles
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)OS(=O)(=O)O)O)O[C@H]2[C@@H]([C@
H]([C@@H]([C@H](O2)C(=O)O)O)O)O
Properties
Density
0.809
Boiling Point
947.4°Cat760mmHg
Flash Point
115.7°C
Safety and Handling
Transport
25kgs
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:463.36854g/mol
  • Molecular Formula:C25H32CL2O6
  • Exact Mass:463.06319
  • Monoisotopic Mass:463.06319
  • Complexity:739
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:8
  • Hydrogen Bond Acceptor Count:15
  • Topological Polar Surface Area:267
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:10
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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