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Home> Hot Product Listed X   > Xanthane(2,1,9-def)isoquinolinedisulfonic acid, 2-(2-hydroxyethyl)-1,3-dioxo-, bis(2-ethanolamine) s...
1424-00-6 structure

Xanthane(2,1,9-def)isoquinolinedisulfonic acid, 2-(2-hydroxyethyl)-1,3-dioxo-, bis(2-ethanolamine) salt

Iupac Name:(1S,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-1,2,4,5,6,7,
8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CAS No.:1424-00-6
Molecular Weight:304.46688
Molecular Formula:C19H27CLN6O2 (isomer)
Names and Identifiers
Synonyms

1h-xantheno[2,1,9-def]isoquinolinedisulfonicacid,2,3-dihydro-2-(2-hydroxyethy 1H-Xantheno[2,1,9-def]isoquinolinedisulfonicacid,2,3-dihydro-2-(2-hydroxyethyl)-1,3-dioxo-,compd.with2-aminoethanol(1:2) 2,3-dihydro-2-(2-hydroxyethyl)-1,3-dioxo-, compd. with 2-aminoethanol-1H-Xantheno[2,1,9-def] isoquinolinedisulfonic acid 3-dioxo-l)-compd.with2-aminoethanol(1:2) BENZOXANTHENE YELLOW H 2495 BENZOXANTHENE YELLOW H 2495 FLUOROCHROME HOECHST 2495 Xanthane(2,1,9-def)isoquinolinedisulfonicacid,2-(2-hydroxyethyl)-1,3-dioxo-,bis(2-ethanolamine)salt

Inchi
InChI=1/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1
Canonical Smiles
CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C
Isomers Smiles
C[C@H]1CC(=O)C[C@H]2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4O)C)C
Properties
Melting Point
208 °C
Boiling Point
775.6°C at 760 mmHg
Vapour
7.98E-09mmHg at 25°C
Refractive Index
17.6 ° (C=0.9, CHCl3)
Alpha
D20 +17.6° (c = 0.875 in CHCl3)
Safety and Handling
Risk Statements
R20/21/22
Safety Statements
S22;S24/25;S36/37/39
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  
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
Bayer AG 2012
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 2

Reproductive toxicity, Category 1A

Reproductive toxicity, Additional category for effects on or via lactation

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H351 Suspected of causing cancer

H360 May damage fertility or the unborn child

H362 May cause harm to breast-fed children

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P263 Avoid contact during pregnancy and while nursing.

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:304.46688g/mol
  • Molecular Formula:C19H27CLN6O2
  • XLogP3-AA:4.1
  • Exact Mass:304.24023
  • Monoisotopic Mass:304.24023
  • Complexity:486
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3
  • Heavy Atom Count:22
  • 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:1
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  • Tel:86-571-85829152
  • Fax:86-571-85829153
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