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4-Keto 9-cis Retinoic Acid-d3 structure
4-Keto 9-cis Retinoic Acid-d3 structure

4-Keto 9-cis Retinoic Acid-d3

Iupac Name:(5S,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CAS No.:33419-42-0
Molecular Weight:588.562
1. Names and Identifiers
1.1 Name
4-Keto 9-cis Retinoic Acid-d3
1.2 Synonyms

(2E,4E,6Z,8E)-4-Keto-3,7-diMethyl-9-(2,6,6-triMethylcyclohex-1-enyl)nona-2,4,6,8-tetraenoic Acid-d3 4-Keto-9-cis-tretinoin-d3 4-Oxo-9-cis-Retinoic Acid-d3

1.3 CAS No.
33419-42-0
1.4 CID
6419930
1.5 Molecular Formula
C11H15ClN2O5 (isomer)
1.6 Inchi
InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15?,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1
1.7 InChkey
VJJPUSNTGOMMGY-MRAJQDPKSA-N
1.8 Canonical Smiles
CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O
1.9 Isomers Smiles
C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3C4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O
2. Properties
3.1 Melting point
236-251℃
3.1 Refractive index
-110.5 ° (C=0.6, CHCl3)
3.1 Precise Quality
588.18400
3.1 PSA
160.83000
3.1 logP
1.33860
3. Safety and Handling
4.1 Symbol
GHS07;GHS08;
4.1 Signal Word
DANGER
4.1 Risk Statements
R45;R22
4.1 Safety Statements
S53;S45
4.1 Packing Group
II
4.1 Hazard Class
6.1(a)
4.1 Hazard Declaration
H302; H350
4.1 RIDADR
3249
4.1 Caution Statement
P201-P280-P301 + P312 + P330-P308 + P313
4.1 WGK Germany
3
4.1 RTECS
KC0190000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Carcinogenicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H350 May cause cancer

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Other Information
5.0 Uses
A labelled metabolite of Retinoic acid.
5.1 Uses
A labelled metabolite of Retinoic acid in neuroblastoma.
6. Computational chemical data
  • Molecular Weight:588.562g/mol
  • Molecular Formula:C11H15ClN2O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:588.18429107
  • Monoisotopic Mass:588.18429107
  • Complexity:969
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:13
  • Topological Polar Surface Area:161
  • Heavy Atom Count:42
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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