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Home> Hot Product Listed 3   > 3-Isoxazolecarboxamide,N-2,5-dithia-7-azabicyclo[2.2.1]hept-7-yl-5-methyl-
28319-77-9 structure

3-Isoxazolecarboxamide,N-2,5-dithia-7-azabicyclo[2.2.1]hept-7-yl-5-methyl-

CAS No.:28319-77-9
Molecular Weight:257.221261
Molecular Formula:C10H10N4O2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m0/s1
Canonical Smiles
C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O
Isomers Smiles
C[N+](C)(C)CCOP(=O)([O-])OC[C@H](CO)O
Properties
Density
1.44
Melting Point
-98
Boiling Point
584.8°C at 760 mmHg
Refractive Index
1.329 (20 C)
Safety and Handling
Risk Statements
R11
Safety Statements
16-36/37-45
PackingGroup
II
Transport
UN 1230 3/PG 2
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:257.221261g/mol
  • Molecular Formula:C10H10N4O2
  • Exact Mass:257.102824
  • Monoisotopic Mass:257.102824
  • Complexity:233
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:99
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:1
  • 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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