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Home> Hot Product Listed B   > BAS 01541766
27200-12-0 structure

BAS 01541766

Iupac Name:(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
CAS No.:27200-12-0
Molecular Weight:320.253
Molecular Formula:C20H18S2 (isomer)
Names and Identifiers
Synonyms

2-((5-(4-methoxyphenyl)-4-phenyl-4h-1,2,4-triazol-3-yl)thio)-n,n-diphenylacetamide 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-n,n-diphenylacetamide 2-[5-(4-methoxy-phenyl)-4-phenyl-4h-[1,2,4]triazol-3-ylsulfanyl]-n,n-diphenyl-acetamide 2-{[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl}-n,n-diphenylacetamide 2-{[5-(4-methoxyphenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n,n-diphenylacetamide AC1LWO1U AG-690/40749367 AK511104 AKOS000572401 MOLPORT-001-965-234 OPREA1_059852 OPREA1_410810 ZINC2073061

Inchi
InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1
InChkey
KJXSIXMJHKAJOD-LSDHHAIUSA-N
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Isomers Smiles
C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O
Properties
Vapour
1.16E-25mmHg at 25°C
Refractive Index
1.798
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:320.253g/mol
  • Molecular Formula:C20H18S2
  • Compound Is Canonicalized:True
  • Exact Mass:320.053
  • Monoisotopic Mass:320.053
  • Complexity:445
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:148A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:2
  • 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: AAADccBwPAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCI AqBSAAICCAAkIAAAiAFGiMgNNzaGNRqCeWGl4BULuQfI7PzOIAABCAAIQABAAAIQABCAAAAAAAAA AA==
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  • Fax:86-27-83214668
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