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Cas Database |
| Name |
Imperatorin |
EINECS | 207-581-1 |
| CAS No. | 482-44-0 | Density | 1.243 g/cm3 |
| PSA | 52.58000 | LogP | 3.88420 |
| Solubility | Soluble in chloroform, benzene, ethanol, ethyl ether and caustic alkali solutions, insoluble in cold water | Melting Point |
98-100 °C |
| Formula | C16H14O4 | Boiling Point | 448.319 °C at 760 mmHg |
| Molecular Weight | 270.285 | Flash Point | 224.936 °C |
| Transport Information | N/A | Appearance | white solid |
| Safety | 24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
7H-Furo[3,2-g][1]benzopyran-7-one,9-[(3-methyl-2-butenyl)oxy]- (8CI,9CI);Imperatorin (6CI);8-Isopent-2-enyloxy-6,7-furanocoumarin;8-Isopentenyloxypsoralene;Ammidin;Marmelide;Marmelosin;NSC 402949;7H-Furo[3,2-g][1]benzopyran-7-one,9-[(3-methyl-2-buten-1-yl)oxy]-;9-[(3-Methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one; |
Article Data | 4 |
Imperatorin Synthetic route
| Conditions | Yield |
|---|---|
| With 18-crown-6 ether; potassium carbonate In acetone for 0.5h; Heating; | 77% |
| Conditions | Yield |
|---|---|
| With sodium carbonate In N,N-dimethyl-formamide at 50℃; for 5h; | 58.7% |
| With methanol; diethyl ether; sodium methylate | |
| Williamson Ether Synthesis; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: boron tribromide / dichloromethane / 4 h / 10 °C 2: sodium carbonate / N,N-dimethyl-formamide / 5 h / 50 °C View Scheme |
| Conditions | Yield |
|---|---|
| With hydrogenchloride In methanol; water | 100% |
| With ferrous(II) sulfate heptahydrate; dipotassium hydrogenphosphate; magnesium sulfate heptahydrate; D-glucose; potassium chloride; water; Sucrose In dimethyl sulfoxide at 27℃; for 288h; | 64% |
| With hydrogenchloride In ethanol for 2h; Heating; | 7.0 g |
- 482-44-0
imperatorin
- 35740-18-2
Prangenin
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide In ethanol at 0℃; for 6.66667h; γ-Irradiation; | 100% |
| With 3,3-dimethyldioxirane In acetone at 0℃; for 2h; | 99% |
| With 3-chloro-benzenecarboperoxoic acid In chloroform at 0℃; for 2h; | 85% |
| With 3-chloro-benzenecarboperoxoic acid In chloroform at 20℃; for 2h; | 67% |
| Conditions | Yield |
|---|---|
| With bromine In acetic acid at 20℃; for 5h; Bromination; | 98% |
| Conditions | Yield |
|---|---|
| With nitric acid In acetic acid for 1h; Oxidation; Heating; | 70% |
| Conditions | Yield |
|---|---|
| With 3-chloro-benzenecarboperoxoic acid In chloroform at 20℃; for 0.625h; γ-Irradiation; | A 66% B 34% |
- 482-44-0
imperatorin
A
- 31575-93-6, 118407-74-2, 139079-42-8
heraclenol
B
- 484-20-8
bergapten
C
- 1428263-43-7
C16H20O7
D
- 1428263-44-8
C17H22O7
E
- 1428263-45-9
C16H18O6
F
- 1428263-47-1
C16H18O6
G
- 1428417-34-8
C17H20O6
H
- 1428263-46-0
C16H20O6
I
- 1428417-33-7
C16H18O6
| Conditions | Yield |
|---|---|
| With Penicillium janthinellum AS; liquid potato medium In acetone at 27℃; for 120h; Microbiological reaction; | A 3.1% B 0.63% C 1% D 0.5% E 0.63% F 3 mg G 0.4% H 0.37% I 0.75% J 0.56% |
- 482-44-0
imperatorin
A
- 25957-84-0
9-hydroxy-2,3,5,6-tetrahydro-furo[3,2-g]chromen-7-one
| Conditions | Yield |
|---|---|
| With palladium on activated charcoal; acetic acid Hydrogenation; |
Imperatorin Specification
The Imperatorin, with the CAS registry number 482-44-0, is also known as 7H-Furo[3,2-g][1]benzopyran-7-one,9-[(3-methyl-2-buten-1-yl)oxy]-. It belongs to the product categories of Coumarins; Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS number is 207-581-1. This chemical's molecular formula is C16H14O4 and molecular weight is 270.28. What's more, its systematic name is 9-[(3-Methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one. Its classification code is Mutation data. This chemical can be used for curing vitiligo, and it is also effective ingredients of dahurica treatment psoriasis. In addition, it has the functions of calm, spasmolysis, asthma relief, anti-inflammatory and antibiosis. It is biosynthesized from umbelliferone, a coumarin derivative.
Physical properties of Imperatorin are: (1)ACD/LogP: 2.983; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.98; (4)ACD/LogD (pH 7.4): 2.98; (5)ACD/BCF (pH 5.5): 108.97; (6)ACD/BCF (pH 7.4): 108.97; (7)ACD/KOC (pH 5.5): 999.78; (8)ACD/KOC (pH 7.4): 999.78; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 48.67 Å2; (13)Index of Refraction: 1.606; (14)Molar Refractivity: 75.019 cm3; (15)Molar Volume: 217.453 cm3; (16)Polarizability: 29.74×10-24cm3; (17)Surface Tension: 46.73 dyne/cm; (18)Density: 1.243 g/cm3; (19)Flash Point: 224.936 °C; (20)Enthalpy of Vaporization: 70.681 kJ/mol; (21)Boiling Point: 448.319 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation: this chemical can be prepared by 9-acetoxy-furo[3,2-g]chromen-7-one and 1-chloro-3-methyl-but-2-ene by heating. This reaction will need reagents 18-crown-6, K2CO3 and solvent acetone with the reaction time of 30 min. The yield is about 77%.
![Imperatorin can be prepared by 9-acetoxy-furo[3,2-g]chromen-7-one and 1-chloro-3-methyl-but-2-ene by heating](/UserFilesUpload/Preparation of Imperatorin.jpeg)
Uses of Imperatorin: it can be used to produce furo[3,2-g]chromene-4,7,9-trione by heating. It will need reagent fuming HNO3 and solvent acetic acid with the reaction time of 1 hour. The yield is about 70%.
![Imperatorin can be used to produce furo[3,2-g]chromene-4,7,9-trione by heating](/UserFilesUpload/Uses of Imperatorin.jpeg)
You can still convert the following datas into molecular structure:
(1)SMILES: O=C/3Oc2c(OC\C=C(/C)C)c1occc1cc2\C=C\3
(2)Std. InChI: InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3
(3)Std. InChIKey: OLOOJGVNMBJLLR-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 330mg/kg (330mg/kg) | Quarterly Journal of Pharmacy & Pharmacology. Vol. 21, Pg. 499, 1948. | |
| mouse | LDLo | parenteral | 600mg/kg (600mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 7, Pg. 689, 1955. |
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