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Home> Hot Product Listed D   > D-Glucuronic acid,sodium salt, hydrate (1:1:1)
113665-84-2 structure

D-Glucuronic acid,sodium salt, hydrate (1:1:1)

Iupac Name:methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CAS No.:113665-84-2
Molecular Weight:321.819
Molecular Formula:C43H30F5NO4S (isomer)
Names and Identifiers
Synonyms

D-Glucuronicacid, monosodium salt, monohydrate (9CI)

Inchi
InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1
InChkey
GKTWGGQPFAXNFI-HNNXBMFYSA-N
Canonical Smiles
COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3
Isomers Smiles
COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3
Properties
Density
0.897
Flash Point
360 °C
Safety and Handling
Risk Statements
R22
Safety Statements
26-36
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:321.819g/mol
  • Molecular Formula:C43H30F5NO4S
  • Compound Is Canonicalized:True
  • Exact Mass:321.059
  • Monoisotopic Mass:321.059
  • Complexity:381
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:57.8A^2
  • Heavy Atom Count:21
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceB6MABEAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAFgBwAAAHgYAAAAADCrF2CayCYMABAiM AiDSCACDAIAgDRBIiBmIBogKIDKhlzGFIAhkwAG4iAeYyKCOAAAAAAABAAAAAAAAAAIAAAAAAAAA AA==
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