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Home> Encyclopedia > Hot Product Listed 5   > 5H-Cyclopenta[b]pyridinium,4-[[[7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo...
56038-13-2 structure

5H-Cyclopenta[b]pyridinium,4-[[[7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]thio]-6,7-dihydro-1-methyl-,inner salt, [6R-[6a,7b(Z)]]- (9CI)

Iupac Name:(2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,
4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
CAS No.:56038-13-2
Molecular Weight:397.63346
Molecular Formula:C25H32O11 (isomer)
Names and Identifiers
Synonyms

5H-1-Pyrindinium,4-[[[7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]thio]-6,7-dihydro-1-methyl-,inner salt, [6R-[6a,7b(Z)]]-

Inchi
InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1
InChkey
BAQAVOSOZGMPRM-QBMZZYIRSA-N
Canonical Smiles
C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O
Isomers Smiles
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CCl)
O)O)CCl)O)O)Cl)O
Properties
Melting Point
125.5 °C
Vapour
3.25X10-14 mm Hg at 25 deg C (est)
Refractive Index
1.604
Flash Point
326.9°C
HS Code
2932999099
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
26-37/39
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:397.63346g/mol
  • Molecular Formula:C25H32O11
  • XLogP3-AA:_1.5
  • Exact Mass:396.014551
  • Monoisotopic Mass:396.014551
  • Complexity:405
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:129
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:9
  • 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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