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Home> Hot Product Listed 4   > 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-(1-methylethyl)-7-oxo-, phenylmethyl ester
9002-18-0 structure

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-(1-methylethyl)-7-oxo-, phenylmethyl ester

Iupac Name:(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(4R,5S)-4-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-methoxyoxane-3,5-diol
CAS No.:9002-18-0
Molecular Weight:336.337
Molecular Formula:C10H12BRNO4 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C14H24O9/c1-5-8(16)13-11(7(21-5)4-20-13)23-14-10(18)12(19-2)9(17)6(3-15)22-14/h5-18H,3-4H2,1-2H3/t5?,6-,7?,8-,9+,10-,11?,12+,13+,14?/m1/s1
InChkey
GYYDPBCUIJTIBM-DYOGSRDZSA-N
Canonical Smiles
CC1C(C2C(C(O1)CO2)OC3C(C(C(C(O3)CO)O)OC)O)O
Properties
Melting Point
85-95?°C
HS Code
13023100
Safety and Handling
Risk Statements
Xn
Safety Statements
S24/25
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:336.337g/mol
  • Molecular Formula:C10H12BRNO4
  • Compound Is Canonicalized:True
  • Exact Mass:336.142
  • Monoisotopic Mass:336.142
  • Complexity:408
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:127A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:6
  • Undefined Atom Stereocenter Count:4
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBwPAAAAAAAAAAAAAAAAAAAASAAAAAkSAAABIAAAAAAAAAAGgAACAAACBSwgAMCCAAABgAA AAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHA4CwAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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