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Home> Hot Product Listed T   > T6771132
3632-91-5 structure

T6771132

Iupac Name:magnesium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;hydrate
CAS No.:3632-91-5
Molecular Weight:414.60000
Molecular Formula:C14H19N5O2S (isomer)
Names and Identifiers
Synonyms

1-(3-cyanopyridin-2-yl)-n-(3-methylbutan-2-yl)piperidine-4-carboxamide MCULE-4701906109 MOLPORT-009-116-396 Z972782120

Inchi
InChI=1S/2C6H12O7.Mg.H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;/h2*2-5,7-11H,1H2,(H,12,13);;1H2/q;;+2;/p-2/t2*2-,3-,4+,5-;;/m11../s1
InChkey
IAKLPCRFBAZVRW-XRDLMGPZSA-L
Canonical Smiles
C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.O.[Mg+2]
Isomers Smiles
C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
Properties
Melting Point
131ºC
HS Code
2918160000
Safety and Handling
Safety Statements
S22
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 3632-91-5 EC: T6771132 ·ECHA C&L Inventory for CAS: CAS: 3632-91-5 EC: T6771132
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:414.60000g/mol
  • Molecular Formula:C14H19N5O2S
  • Compound Is Canonicalized:True
  • Exact Mass:432.097
  • Monoisotopic Mass:432.097
  • Complexity:165
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:11
  • Hydrogen Bond Acceptor Count:15
  • Topological Polar Surface Area:284A^2
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:4
  • CACTVS Substructure Key Fingerprint: AAADceBwPAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAI AACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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