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| CAS No.: | 3902-71-4 |
|---|---|
| Name: | TRIOXSALEN |
| Article Data: | 8 |
| Molecular Structure: | |
|
|
|
| Formula: | C14H12O3 |
| Molecular Weight: | 228.247 |
| Synonyms: | 5-Benzofuranacrylicacid, 6-hydroxy-b,2,7-trimethyl-,d-lactone (6CI,7CI);4,2',8-Trimethylpsoralen;4,5',8-Trimethylpsoralen;NSC 71047;Trimethylpsoralen; |
| EINECS: | 223-459-0 |
| Density: | 1.236 g/cm3 |
| Melting Point: | 229-231 °C(lit.) |
| Boiling Point: | 389 °C at 760 mmHg |
| Flash Point: | 189.1 °C |
| Appearance: | White to slightly beige crystalline powder |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34-40 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 1759 8/PG 1 |
| PSA: | 43.35000 |
| LogP: | 3.46440 |
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- 72478-66-1
4,8-dimethyl-7-<(β-bromoallyl)oxy>coumarin
- 3902-71-4
trioxsalen
| Conditions | Yield |
|---|---|
| With N,N-diethylaniline at 225℃; for 24h; | 60% |
- 69897-63-8
4,8-dimethyl-7-<(β-chloroalllyl)oxy>coumarin
- 3902-71-4
trioxsalen
| Conditions | Yield |
|---|---|
| With N,N-diethylaniline at 220 - 225℃; for 24h; | 14% |
- 3993-44-0
6-allyl-7-hydroxy-4,8-dimethyl-2H-chromen-2-one
A
- 3902-71-4
trioxsalen
B
- 141536-65-4
4,10-Dimethyl-pyrano[3,2-g]chromene-2,8-dione
| Conditions | Yield |
|---|---|
| With 2,3-dicyano-5,6-dichloro-p-benzoquinone In benzene for 12h; Heating; Yield given. Yields of byproduct given; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: potassium carbonate / acetone 2: N,N-diethylaniline / 218 °C 3: 2,3-dichloro-5,6-dicyanobenzoquinone (DDQ) / benzene / 12 h / Heating View Scheme | |
| Multi-step reaction with 2 steps 1: 77 percent / potassium carbonate / acetone / 24 h / Heating 2: 14 percent / N,N-diethylaniline / 24 h / 220 - 225 °C View Scheme | |
| Multi-step reaction with 2 steps 1: 91 percent / potassium carbonate / acetone / 6 h / Heating 2: 60 percent / N,N-diethylaniline / 24 h / 225 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: N,N-diethylaniline / 218 °C 2: 2,3-dichloro-5,6-dicyanobenzoquinone (DDQ) / benzene / 12 h / Heating View Scheme |
| Conditions | Yield |
|---|---|
| Stage #1: 1,3,5-Trioxan; trioxsalen With hydrogenchloride at 20℃; for 16h; Stage #2: With sodium azide; tetra-(n-butyl)ammonium iodide In N,N-dimethyl-formamide at 80℃; for 24h; | 94% |
| Conditions | Yield |
|---|---|
| With sodium hydride In tetrahydrofuran 1.) 15 min, 2.) 10 h; | 92% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water at 20℃; for 16h; | 86% |
| With hydrogenchloride In water at 25℃; for 12h; | 70% |
- 3902-71-4
trioxsalen
- 21902-49-8
4'-bromotrioxsalen
| Conditions | Yield |
|---|---|
| With bromine In dichloromethane at 25℃; for 3h; | 82% |
- 3902-71-4
trioxsalen
- 3188-13-4
ethyl chloromethyl ether
- 62442-59-5
4'-hydroxymethyl-4,5',8-trimethylpsoralen
| Conditions | Yield |
|---|---|
| In acetic acid at 20℃; for 15h; Protected from light; | 75% |
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Chemistry
IUPAC Name: 2,5,9-Trimethylfuro[3,2-g]chromen-7-one
Synonyms:2 ,5,9-Trimethyl-7H-furo[3,2-g][1]benzopyran-7-one ; 2,5,9-Trimethyl-7H-furo[3,2-g]chromen-7-one ; 6-Hydroxy-b,2,7-trimethyl-5-benzofuranacrylic Acid d-Lactone ; 7H-Furo(3,2-g)(1)benzopyran-7-one, 2,5,9-trimethyl-
CAS NO: 3902-71-4
Molecular Formula of 6-Hydroxy-β,2,7-trimethyl-5-benzofuranacrylic acid γ-lactone (CAS NO.3902-71-4) : C14H12O3
Molecular Weight of 6-Hydroxy-β,2,7-trimethyl-5-benzofuranacrylic acid γ-lactone (CAS NO.3902-71-4) : 228.24
Molecular structure of 6-Hydroxy-β,2,7-trimethyl-5-benzofuranacrylic acid γ-lactone (CAS NO.3902-71-4) : 
EINECS: 223-459-0
Index of Refraction: 1.613
Surface Tension: 45.2 dyne/cm
Density: 1.236 g/cm3
Flash Point: 189.1 °C
Enthalpy of Vaporization: 63.83 kJ/mol
Boiling Point: 389 °C at 760 mmHg
Vapour Pressure: 2.93E-06 mmHg at 25°C
Melting point: 229-231 °C(lit.)
Storage temp: 2-8°C
Solubility: DMSO: soluble
Appearance:White to slightly beige crystalline powder
Uses
6-Hydroxy-β,2,7-trimethyl-5-benzofuranacrylic acid γ-lactone (CAS NO.3902-71-4) is a furanocoumarin and a psoralen derivative.
Production
Raw materials :Etanol-->Sodium hydroxide-->Methanol-->Potassium carbonate-->Magnesium sulfate-->Acetone-->Ethyl acetoacetate-->Sulfamic acid -->N,N-Diethylaniline-->Potassium bisulfate -->1,2,3-Tribromopropane-->2-Methylresorcinol
It is obtained from several plants, mainly Psoralea corylifolia.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | > 3gm/kg (3000mg/kg) | Drugs in Japan Vol. -, Pg. 740, 1990. | |
| mouse | LD50 | oral | > 7gm/kg (7000mg/kg) | Drugs in Japan Vol. 6, Pg. 520, 1982. | |
| mouse | LD50 | subcutaneous | > 4gm/kg (4000mg/kg) | Drugs in Japan Vol. -, Pg. 740, 1990. | |
| rat | LD50 | oral | > 22gm/kg (22000mg/kg) | Drugs in Japan Vol. 6, Pg. 520, 1982. |
Consensus Reports
IARC Cancer Review: Group 3 IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 , 1987,p. 366.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human Inadequate Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 40 , 1986,p. 357.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Inadequate Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 40 , 1986,p. 357.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . Reported in EPA TSCA Inventory.
Safety Profile
Moderately toxic by intraperitoneal and subcutaneous routes. Low toxicity by ingestion. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors.
Hazard Codes
C
Risk Statements 34-40
R34:Causes burns.
R40:Limited evidence of a carcinogenic effect.
Safety Statements 26-36/37/39-45
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR UN 1759 8/PG 1
WGK Germany 2
RTECS LV1576000
F 8-10
Specification
Like other psoralens it causes photosensitization of the skin. It is administered either topically or orally in conjunction with UV-A (the least damaging form of ultraviolet light) for phototherapy treatment of vitiligo and hand eczema.After photoactivation it creates interstrand cross-links in DNA, which can cause programmed cell death unless repaired by cellular mechanisms. In research it can be conjugated to dyes for confocal microscopy and used to visualize sites of DNA damage.The compound is also being explored for development of antisense oligonucleotides that can be cross-linked specifically to a mutant mRNA sequence without affecting normal transcripts differing at even a single base pair.