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| CAS No.: | 64506-49-6 |
|---|---|
| Name: | Sofalcone |
| Molecular Structure: | |
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| Formula: | C27H30O6 |
| Molecular Weight: | 450.532 |
| Synonyms: | Aceticacid, [5-[(3-methyl-2-butenyl)oxy]-2-[3-[4-[(3-methyl-2-butenyl)oxy]phenyl]-1-oxo-2-propenyl]phenoxy]-(9CI);SU 88;Solon; |
| EINECS: | 1308068-626-2 |
| Density: | 1.149 g/cm3 |
| Melting Point: | 143-144° |
| Boiling Point: | 650 °C at 760 mmHg |
| Flash Point: | 215.2 °C |
| PSA: | 82.06000 |
| LogP: | 5.73610 |
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Chemistry
Molecular Formula: C27H30O6
Molecular Weight of Sofalcone (CAS NO.64506-49-6): 450.52
Flash Point: 215.2 °C
Index of Refraction: 1.578
Molar Refractivity: 130.2 cm3
Molar Volume: 391.8 cm3
Surface Tension: 43.7 dyne/cm
Density: 1.149 g/cm3
Boiling Point: 650 °C at 760 mmHg
Enthalpy of Vaporization: 100.68 kJ/mol
Vapour Pressure: 8.75E-18 mmHg at 25 °C
Structure of Sofalcone (CAS NO.64506-49-6):
IUPAC Name: 2-[5-(3-Methylbut-2-enoxy)-2-[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
Canonical SMILES: CC(=CCOC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)OCC=C(C)C)OCC(=O)O)C
Isomeric SMILES: CC(=CCOC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)OCC=C(C)C)OCC(=O)O)C
InChI: InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+
InChIKey: GFWRVVCDTLRWPK-KPKJPENVSA-N
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | oral | > 20gm/kg (20000mg/kg) | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 10, Pg. 61, 1982. | |
| mouse | LD50 | intraperitoneal | 609mg/kg (609mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 10, Pg. 61, 1982. |
| mouse | LD50 | intravenous | 131mg/kg (131mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 10, Pg. 61, 1982. |
| mouse | LD50 | oral | > 10gm/kg (10000mg/kg) | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 10, Pg. 61, 1982. | |
| mouse | LD50 | subcutaneous | 1130mg/kg (1130mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 10, Pg. 61, 1982. |
| rat | LD50 | intraperitoneal | 1680mg/kg (1680mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 10, Pg. 61, 1982. |
| rat | LD50 | intravenous | 105mg/kg (105mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 10, Pg. 61, 1982. |
| rat | LD50 | oral | > 10gm/kg (10000mg/kg) | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 10, Pg. 61, 1982. | |
| rat | LD50 | subcutaneous | 3900mg/kg (3900mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION SENSE ORGANS AND SPECIAL SENSES: HEMORRHAGE: EYE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 10, Pg. 61, 1982. |
Safety Profile
Experimental teratogenic and reproductive effects. When heated to decomposition it emits acrid smoke and fumes.
Specification
Sofalcone , its cas register number is 64506-49-6. It also can be called SU 88 ; 2'-Carboxymethoxy-4,4'-bis(3-methyl-2-butenyloxy)chalcone ; Sofalcona ; Solon ; and {5-[(3-Methyl-2-butenyl)oxy]-2-{p-[(3-methyl-2-butenyl)oxy]cinnamoyl}phenoxy}acetic acid . Sofalcone (CAS NO.64506-49-6) is an oral gastrointestinal medication. It is a synthetic derivative of sophoradin which is a polyphenol found in Sophora subprostrata (or Sophora tonkinensis ) as a herb used in traditional Chinese medicine.