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Home> Hot Product Listed M   > MOLPORT-006-754-361
10338-51-9 structure

MOLPORT-006-754-361

Iupac Name:(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol
CAS No.:10338-51-9
Molecular Weight:300.307
Molecular Formula:C23H26N2O6 (isomer)
Names and Identifiers
Synonyms

2-(((4-(1,2,4-triazolyl)phenyl)amino)ethylidene)indane-1,3-dione 2-(1-{[4-(1h-1,2,4-triazol-1-yl)phenyl]amino}ethylidene)-2,3-dihydro-1h-indene-1,3-dione 2-[1-[4-(1,2,4-triazol-1-yl)anilino]ethylidene]indene-1,3-dione AC1MQXVX AKOS022170261 KS-00003Q5Y mfcd00170967 MS-9178 ST50950917 ZINC2549969

Inchi
InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1
InChkey
ILRCGYURZSFMEG-RKQHYHRCSA-N
Canonical Smiles
C1=CC(=CC=C1CCOC2C(C(C(C(O2)CO)O)O)O)O
Isomers Smiles
C1=CC(=CC=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Properties
Vapour
6.54E-13mmHg at 25°C
Refractive Index
1.628
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 10338-51-9 EC: MOLPORT-006-754-361 ·ECHA C&L Inventory for CAS: CAS: 10338-51-9 EC: MOLPORT-006-754-361
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:300.307g/mol
  • Molecular Formula:C23H26N2O6
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.6
  • Exact Mass:300.121
  • Monoisotopic Mass:300.121
  • Complexity:306
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:120A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:5
  • 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: AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMwDoAABgCA AiBCAAACAAAgIAAIiAAGCIgZNiKCERKicAAlwBEPmAfA4KwOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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