Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
8-Methoxypsoralen |
EINECS | 206-066-9 |
CAS No. | 298-81-7 | Density | 1.368 g/cm3 |
PSA | 52.58000 | LogP | 2.54780 |
Solubility | practically insoluble in water | Melting Point |
148-150 °C(lit.) |
Formula | C12H8O4 | Boiling Point | 414.795 °C at 760 mmHg |
Molecular Weight | 216.193 | Flash Point | 204.661 °C |
Transport Information | UN 3216 | Appearance | Crystalline Solid |
Safety | 36/37-53-45-36/37/39-26 | Risk Codes | 22-43-46-45-34 |
Molecular Structure | Hazard Symbols | Xn, T | |
Synonyms |
5-Benzofuranacrylicacid, 6-hydroxy-7-methoxy-, d-lactone (7CI);8-MOP;8-MP;8-Methoxy-6,7-furanocoumarin;8-Methoxy[furano-3',2':6,7-coumarin];8-Methoxypsoralene;Ammodin;Ammoidin;Deltapsoralen;Geroxalen;Meladinin;Meladinine;Meladoxen;Meloxine;Methoxa-Dome;Methoxsalen;Methoxsalene;NSC 45923;New-Meladinin;Oxsoralen;OxsoralenLotion;Oxsoralen-Ultra;Oxypsoralen;Puvalen;Puvamet;Uvadex;Xanthotoxin;Xanthotoxine; |
Article Data | 37 |
The Xanthotoxin is an organic compound with the formula C12H8O4. The IUPAC name of this chemical is 9-methoxyfuro[3,2-g]chromen-7-one. With the CAS registry number 298-81-7, it is also named as 6-Hydroxy-7-methoxy-5-benzofuranacrylic Acid d-Lactone. The product's categories are Intermediates & Fine Chemicals; Pharmaceuticals; Cytochrome P450 isozyme. Besides, it is a crystalline solid, which can be used in treatment of psoriasis and mycosis fungoides.
Physical properties about Xanthotoxin are: (1)ACD/LogP: 1.52; (2)ACD/LogD (pH 5.5): 1.523; (3)ACD/LogD (pH 7.4): 1.523; (4)ACD/BCF (pH 5.5): 8.463; (5)ACD/BCF (pH 7.4): 8.463; (6)ACD/KOC (pH 5.5): 160.531; (7)ACD/KOC (pH 7.4): 160.531; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 48.67 Å2; (11)Index of Refraction: 1.635; (12)Molar Refractivity: 56.587 cm3; (13)Molar Volume: 158.01 cm3; (14)Polarizability: 22.433×10-24cm3; (15)Surface Tension: 52.035 dyne/cm; (16)Density: 1.368 g/cm3; (17)Flash Point: 204.661 °C; (18)Enthalpy of Vaporization: 66.778 kJ/mol; (19)Boiling Point: 414.795 °C at 760 mmHg.
Preparation: this chemical can be prepared by 9-methoxy-7-oxo-7H-furo[3,2-g]chromene-6-carboxylic acid. This reaction will need reagent Copper powder, quinoline. The reaction time is 60 min by heating. The yield is about 72%.
Uses of Xanthotoxin: it can be used to produce 9-methoxy-furo[3,2-g]chromene-7-thione. It will need reagent phosphorus (V)-sulfide and xylene.
When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and can cause burns and cancer. Please avoid exposure - obtain special instructions before use. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical may cause sensitisation by skin contact and may cause sensitisation by inhalation and skin contact. When you are using it, wear suitable gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: COc1c2c(ccc(=O)o2)cc3c1occ3
(2)InChI: InChI=1/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
(3)InChIKey: QXKHYNVANLEOEG-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
(5)Std. InChIKey: QXKHYNVANLEOEG-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
guinea pig | LD50 | oral | 505mg/kg (505mg/kg) | "Psoralens in Cosmetics and Dermatology, Proceedings of the International Symposium, Paris, 1981," Cahn, J., et al., eds., Paris, Pergamon Press France, 1981Vol. -, Pg. 303, 1981. | |
mouse | LD50 | intraperitoneal | 250mg/kg (250mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: ATAXIA | Drug and Chemical Toxicology. Vol. 2, Pg. 309, 1979. |
mouse | LD50 | oral | 423mg/kg (423mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: ATAXIA | Drug and Chemical Toxicology. Vol. 2, Pg. 309, 1979. |
mouse | LD50 | subcutaneous | 860mg/kg (860mg/kg) | Drugs in Japan Vol. 6, Pg. 837, 1982. | |
rat | LD50 | intraperitoneal | 158mg/kg (158mg/kg) | Drug and Chemical Toxicology. Vol. 2, Pg. 309, 1979. | |
rat | LD50 | oral | 791mg/kg (791mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: ATAXIA | Drug and Chemical Toxicology. Vol. 2, Pg. 309, 1979. |
rat | LD50 | subcutaneous | 1880mg/kg (1880mg/kg) | Drugs in Japan Vol. -, Pg. 1372, 1995. |