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Home> Hot Product Listed A   > AKOS009407159
11041-94-4 structure

AKOS009407159

Iupac Name:1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
CAS No.:11041-94-4
Molecular Weight:307.774
Molecular Formula:C17H19N3O5S2 (isomer)
Names and Identifiers
Synonyms

c-(3-amino-phenyl)-n-furan-2-ylmethyl-methanesulfonamide ZINC37052890

Inchi
InChI=1S/C16H17NO3.ClH/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14;/h1-4,8-9,14,17-20H,5-7H2;1H
InChkey
SWWQQSDRUYSMAR-UHFFFAOYSA-N
Canonical Smiles
C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O.Cl
Properties
Vapour
1.56E-11mmHg at 25°C
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 1000000_10000000 view >
INTERMEDIATE INDIVIDUAL INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
ADAMA Agriculture BV 2013
Akzo Nobel Industrial Chemicals B.V. 2016
Akzo Nobel Industrial Chemicals GmbH 2016
more >
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:307.774g/mol
  • Molecular Formula:C17H19N3O5S2
  • Compound Is Canonicalized:True
  • Exact Mass:307.098
  • Monoisotopic Mass:307.098
  • Complexity:317
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:72.7A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB6MAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgAQCAAADCzBmAQwBoLAAgCA AiBCAACCAAAgIAAIiIAOjIgJJiKCkROEcAlk0BGJmAew0PMOoAABAAAQQABAAAIAACCAAAAAAAAA AA==
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