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Home> Hot Product Listed S   > Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,3',6'-dihydroxy-2',4',5',7'-tetraiodo-6-isothiocyana...
1062169-56-5 structure

Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,3',6'-dihydroxy-2',4',5',7'-tetraiodo-6-isothiocyanato-

Iupac Name:methyl 4-[6-[4-(methoxycarbonylamino)phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CAS No.:1062169-56-5
Molecular Weight:495.54
Molecular Formula:C14H16O (isomer)
Names and Identifiers
Synonyms

3',6'-dihydroxy-2',4',5',7'-tetraiodo-5-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one 3',6'-dihydroxy-2',4',5',7'-tetraiodo-6-isothiocyanato-3h-spiro[2-benzofuran-1,9'-xanthen]-3-one AC1L4MH6 AC1Q4POQ BIE3007 erythrosin b isothiocyanate isomer ii ErythrosineB isothiocyanate FT-0641426 PL068208 ZINC150338896 zx-afc003184

Inchi
InChI=1S/C24H29N7O5/c1-34-23(32)26-17-5-3-16(4-6-17)20-27-21(29-11-13-36-14-12-29)19-15-25-31(22(19)28-20)18-7-9-30(10-8-18)24(33)35-2/h3-6,15,18H,7-14H2,1-2H3,(H,26,32)
InChkey
IMXHGCRIEAKIBU-UHFFFAOYSA-N
Canonical Smiles
COC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=NN3C4CCN(CC4)C(=O)OC)C(=N2)N5CCOCC5
Properties
Density
1,26
Storage temp
Store at 2-8
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:495.54g/mol
  • Molecular Formula:C14H16O
  • Compound Is Canonicalized:True
  • Exact Mass:495.223
  • Monoisotopic Mass:495.223
  • Complexity:753
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:124A^2
  • Heavy Atom Count:36
  • Defined Atom Stereocenter Count:0
  • 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: AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAA8WLEAAAAAAFgB/AAAHgAYAAAADCjhmwY/+N/IFACq AjZnfACShCshgqAd2CAoZJmKKKLA2dGHpAhongLYyCcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAA AA==
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  • Fax:86-571-87396431
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