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11-cis,13-cis- structure

11-cis,13-cis-
An impurity of Isotretinoin as per European Pharmacopoeia.
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1. Names and Identifiers
1.1 Name
11-cis,13-cis-
1.2 Synonyms
(2Z,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex; 11,13-di-cis-Retinoic Acid; 11-cis,13-cis-Retinoic Acid; Isotretinoin EP impurity C; Tretinoin EP Impurity C;
1.3 CAS No.
3555-80-4
1.4 CID
10881132
1.5 Molecular Formula
C20H28O2
1.6 Inchi
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6-,12-11+,15-8+,16-14-
1.7 InChkey
SHGAZHPCJJPHSC-SMMNRBFNSA-N
1.8 Canonical Smiles
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
1.9 Isomers Smiles
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C\C(=C/C(=O)O)\C)/C
2. Properties
2.1 Chemical Properties
Pale Yellow Solid
3. Use and Manufacturing
3.1 Description

Pale Yellow Solid

3.2 Usage
An impurity of Isotretinoin as per European Pharmacopoeia.
4. 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

View all
5. Synthesis Route
3555-80-4Total: 1 Synthesis Route
 
40834-42-2
40834-42-2 61 Suppliers
 
53282-28-3
53282-28-3 14 Suppliers
 
4759-48-2
4759-48-2 422 Suppliers
 
302-79-4
302-79-4 465 Suppliers
 
302-79-4
302-79-4 465 Suppliers
 
3555-80-4
3555-80-4 3 Suppliers
6. Precursor and Product
precursor:
53282-28-3
53282-28-3
40834-42-2
40834-42-2
product:
4759-48-2
4759-48-2
7. Computed Properties
  • Molecular Weight：300.43512g/mol
  • Molecular Formula：C20H28O2
  • Compound Is Canonicalized：True
  • XLogP3-AA：300.208930132
  • Monoisotopic Mass：300.208930132
  • Complexity：567
  • Rotatable Bond Count：5
  • Hydrogen Bond Donor Count：1
  • Hydrogen Bond Acceptor Count：2
  • Topological Polar Surface Area：37.3
  • Heavy Atom Count：：22
  • Defined Atom Stereocenter Count：0
  • Undefined Atom Stereocenter Count：0
  • Defined Bond Stereocenter Count：4
  • Undefined Bond Stereocenter Count：0
  • Isotope Atom Count：0
  • Covalently-Bonded Unit Count：1
  • CACTVS Substructure Key Fingerprint：AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADgCAgAACCAAAAgCIAiDSCAAAAAAgAAAICAAAAEgIBAIAAQAAEAAAgAAIkQMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
8. Toltal 3 Suppliers View more
Isotretinoin EP impurity C
Guangzhou PI & PI Biotech Inc. Ltd.
China
Tel: Update Time:2019/02/25
inquire
11,13-dicis-Retinoic Acid
Pharmaffiliates Analytics and Synthetics P. Ltd
India
Tel: Update Time:2022/01/01
inquire
Isotretinoin EP Impurity C
SynZeal Research Pvt Ltd
India
Tel: Update Time:2022/01/01
inquire
9. Realated Product Infomation
 
1. Names and Identifiers
2. Properties
3. Use and Manufacturing
4. Msds
5. Synthesis Route
6. Precursor and Product
7. Computational chemical data
8. Toltal 3 Suppliers
9. Realated Product Infomation
 
 
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