Basic information
- CAS
69427-46-9- Standard SMILES
COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)c(C)c1C- InChIKey
IHUNBGSDBOWDMA-UGOGCBOOSA-N- Molecular formula
- C21H26O3
- Average molar mass
- 326.4 g/mol
- Monoisotopic mass
- 326.18819469
Overview
2Z-acitretin is an acitretin.
Names & identifiers
- Preferred name
- 13-cis-Acitretin
- IUPAC
- (2Z,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
- English name
- 13-CIS-ACITRETIN
- Molecular formula
- C21H26O3
- Molecular weight
- 326.433
Names & synonyms
Isoacitretin13-cis-Acitretin69427-46-913-cis-Etretin(2Z,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acidBK59Y5A02ODTXSID901316817RefChem:908100DTXCID30174664413-cis AcitretinAcetretinAcitretin Impurity A (EP)
Show more names
Avic A EP Impurity AAcitretin Related CoMpound A13-cis Acitretin 13-cis Acitretin
Acitretin EP Impurity A-D3IsoetretinAcitretin EP Impurity AUNII-BK59Y5A02O2Z-acitretinRo 13-7652Ro-13-7652SCHEMBL159360
Database identifiers
- CAS
69427-46-9- PubChem CID
- 6437841
- DTXSID
DTXSID901316817- ChEBI
CHEBI:50174- UNII
- BK59Y5A02O
- Nikkaji
- J261.795A
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 539
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 190 · 190-193°C
- Boiling point
- 521.3 · 521.3±38.0 °C(Predicted)
- Density
- 1.051 · 1.051±0.06 g/cm3(Predicted)
- storage temp.
- -80 °C · Amber Vial, -80°C Freezer
- solubility
- Chloroform (Slightly)
- pka
- 4.75 · 4.75±0.33(Predicted)
- Stability
- Light Sensitive, Temperature Sensitive
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12-
- InChIKey
- IHUNBGSDBOWDMA-UGOGCBOOSA-N
- SMILES
- O(C)c1c(c(c(c(c1)C)\C=C\C(=C\C=C\C(=C/C(=O)O)\C)\C)C)C
Safety & regulation
Safety data
- wgk
- WGK 3
- hs_code
- 2918992090
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationAgents that soften, separate, and cause desquamation of the cornified epithelium or horny layer of skin. They are used to expose mycelia of infecting fungi or to treat corns, warts, and certain other skin diseases.
Tissue LocationsEpidermis
Cellular LocationsExtracellular
Applications
UsesA synthetic retinoid which is the major metabolite of etretinate (E938000).
Suppliers42 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
苏州启航生物科技有限公司18662190603;18151111370 · [email protected]
Related reactions
2 records
Compound notes
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