Basic information
- Name:
2,4,6,8-Nonatetraenoicacid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, ethyl ester,(2E,4E,6E,8E)-
- Superlist Name:
- Etretinate
- CAS No.:
54350-48-0
- Molecular Structure:
- Formula:
- C23H30O3
- Molecular Weight:
- 354.53
- Synonyms:
- 2,4,6,8-Nonatetraenoicacid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, ethyl ester, (all-E)-;Ethylall-trans-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate;Ethyl etrinoate;Etretinate;Ro 10-9359;Tegison;Tigason;Tigasone;
- EINECS:
- 259-119-3
- Density:
- 1.006 g/cm3
- Melting Point:
- 104-105 °C
- Boiling Point:
- 506.4 °C at 760 mmHg
- Flash Point:
- 219.4 °C
- Appearance:
- Crystalline solid
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Specification
The Etretinate is an organic compound with the formula C23H30O3. The IUPAC name of this chemical is ethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate. With the CAS registry number 54350-48-0, it is also named as Tigason. The product's categories are Aromatics Compounds; Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals; Retinoids; API. Besides, it is a crystalline solid, which is used to treat severe psoriasis.
Physical properties about Etretinate are: (1)ACD/LogP: 6.77; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.77; (4)ACD/LogD (pH 7.4): 6.77; (5)ACD/BCF (pH 5.5): 82447.64; (6)ACD/BCF (pH 7.4): 82447.64; (7)ACD/KOC (pH 5.5): 114968.87; (8)ACD/KOC (pH 7.4): 114968.87; (9)#H bond acceptors: 3; (10)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 35.53 Å2; (12)Index of Refraction: 1.544; (13)Molar Refractivity: 111.25 cm3; (14)Molar Volume: 352.2 cm3; (15)Polarizability: 44.1×10-24cm3; (16)Surface Tension: 34.9 dyne/cm; (17)Density: 1.006 g/cm3; (18)Flash Point: 219.4 °C; (19)Enthalpy of Vaporization: 77.63 kJ/mol; (20)Boiling Point: 506.4 °C at 760 mmHg; (21)Vapour Pressure: 2.22E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C=C(C=CC=C(C=Cc1c(cc(OC)c(c1C)C)C)C)C
(2)InChI: InChI=1/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3
(3)InChIKey: HQMNCQVAMBCHCO-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3
(5)Std. InChIKey: HQMNCQVAMBCHCO-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| human | TDLo | oral | 78mg/kg/26W-I (78mg/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" SKIN AND APPENDAGES (SKIN): HAIR: OTHER SKIN AND APPENDAGES (SKIN): NAILS: OTHER | Arzneimittel-Forschung. Drug Research. Vol. 32, Pg. 842, 1982. |
| man | TDLo | oral | 1136mg/kg/9Y- (1136mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE | Lancet. Vol. 1, Pg. 235, 1988. |
| mouse | LD50 | intraperitoneal | 1gm/kg (1000mg/kg) | United States Patent Document. Vol. #4105681, | |
| mouse | LD50 | oral | > 2gm/kg (2000mg/kg) | Journal of the American Academy of Dermatology. Vol. 6, Pg. 652, 1982. | |
| mouse | LD50 | subcutaneous | > 1gm/kg (1000mg/kg) | Drugs in Japan Vol. -, Pg. 191, 1990. | |
| rabbit | LD50 | oral | > 2gm/kg (2000mg/kg) | Journal of the American Academy of Dermatology. Vol. 6, Pg. 652, 1982. | |
| rat | LD50 | intraperitoneal | > 1gm/kg (1000mg/kg) | SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 10, Pg. 5033, 1982. |
| rat | LD50 | oral | > 4gm/kg (4000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 10, Pg. 5033, 1982. |
| rat | LD50 | subcutaneous | > 1gm/kg (1000mg/kg) | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 10, Pg. 5033, 1982. | |
| women | TDLo | oral | 80ug/kg/8D-I (0.08mg/kg) | LIVER: OTHER CHANGES SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | British Journal of Dermatology. Vol. 112, Pg. 373, 1985. |
| women | TDLo | oral | 60mg/kg/17W-I (60mg/kg) | SKIN AND APPENDAGES (SKIN): HAIR: OTHER | CUTIS; Cutaneous Medicine for the Practitioner. Vol. 35, Pg. 466, 1985. |