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| CAS No.: | 484-12-8 |
|---|---|
| Name: | Osthole |
| Article Data: | 11 |
| Molecular Structure: | |
|
|
|
| Formula: | C15H16O3 |
| Molecular Weight: | 244.29 |
| Synonyms: | 8-(3-Methyl-2-butenyl)herniarin;2H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-butenyl)-;7-Methoxy-8-isopentenylcoumarin;7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one;Coumarin, 7-methoxy-8- (3-methyl-2-butenyl)-;2H-1-Benzopyran-2-one,7-methoxy-8-(3- methyl-2-butenyl)-;Ostol;Coumarin, 7-methoxy-8-(3-methyl-2-butenyl)-;Cnidium monnieri P.E.- Osthole;Common Cnidium Fruit P. E.;Fructus Cnidii; |
| EINECS: | 1532714-185-1 |
| Density: | 1.126 g/cm3 |
| Melting Point: | 83-84 °C |
| Boiling Point: | 396.7 °C at 760 mmHg |
| Flash Point: | 167.6 °C |
| Solubility: | 12mg/L(25 oC) |
| Appearance: | Fine White Powder |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | R36/37/38; R20/21/22 |
| PSA: | 39.44000 |
| LogP: | 3.31030 |
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| Conditions | Yield |
|---|---|
| Stage #1: 7-methoxy-8-iodo-2H-chromen-2-one With isopropylmagnesium chloride In tetrahydrofuran at -20℃; for 1h; Schlenk technique; Inert atmosphere; Green chemistry; Stage #2: prenyl bromide With copper(l) iodide; lithium chloride In tetrahydrofuran at -20 - 20℃; for 10.5h; Reagent/catalyst; Schlenk technique; Inert atmosphere; Green chemistry; | 80% |
| Conditions | Yield |
|---|---|
| With tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride In dichloromethane at 45℃; for 2h; Inert atmosphere; | 77.65% |
| Conditions | Yield |
|---|---|
| With N,N-diethylaniline at 250℃; for 1h; Microwave irradiation; Sealed tube; | 68% |
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); triphenylphosphine; lithium chloride In N,N-dimethyl-formamide at 80℃; for 6h; Stille Cross Coupling; Inert atmosphere; Schlenk technique; | 66.1% |
| Conditions | Yield |
|---|---|
| With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In N,N-dimethyl-formamide at 125℃; for 5h; Stille Cross Coupling; Schlenk technique; Inert atmosphere; | 32% |
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2-hydroxy-4-methoxy-3-(3-methyl-2-butenyl)benzaldehyde
- 108-24-7
acetic anhydride
- 484-12-8
osthole
| Conditions | Yield |
|---|---|
| With sodium acetate at 160℃; |
| Conditions | Yield |
|---|---|
| With diethyl ether |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: sodium; benzene / anschliessend mit 4-Brom-2-methyl-buten-(2) 2: sodium acetate / 160 °C View Scheme | |
| Multi-step reaction with 4 steps 1.1: aluminum (III) chloride / dichloromethane / 0.25 h / -20 °C 1.2: -20 - 20 °C 2.1: sodium hydride / tetrahydrofuran; mineral oil / 1.5 h / Reflux 2.2: 12 h / 0 °C 3.1: dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; copper(II) acetate monohydrate / acetonitrile / 16 h / 85 °C 4.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / N,N-dimethyl-formamide / 5 h / 125 °C / Schlenk technique; Inert atmosphere View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: potassium carbonate; potassium iodide / acetone / 22 h / 60 °C 2: ethylene glycol / 6 h / Reflux 3: potassium carbonate; potassium iodide / acetone / 5 h / 20 °C 4: tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride / dichloromethane / 2 h / 45 °C / Inert atmosphere View Scheme | |
| Multi-step reaction with 3 steps 1.1: iodine; potassium iodide; ammonium hydroxide / water / 24.5 h 2.1: potassium carbonate / acetone / 5 h / Reflux 3.1: isopropylmagnesium chloride / tetrahydrofuran / 1 h / -20 °C / Schlenk technique; Inert atmosphere; Green chemistry 3.2: 10.5 h / -20 - 20 °C / Schlenk technique; Inert atmosphere; Green chemistry View Scheme |
- 55136-72-6
7-hydroxy-8-allylcoumarin
- 484-12-8
osthole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: potassium carbonate; potassium iodide / acetone / 5 h / 20 °C 2: tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride / dichloromethane / 2 h / 45 °C / Inert atmosphere View Scheme |
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Chemistry
IUPAC Name: 7-Methoxy-8-(3-methylbut-2-enyl)chromen-2-one
Following is the structure of Osthole (CAS NO.484-12-8):
Empirical Formula: C15H16O3
Molecular Weight: 244.2857 g/mol
Index of Refraction: 1.556
Molar Refractivity: 69.79 cm3
Molar Volume: 216.8 cm3
Density: 1.126 g/cm3
Flash Point: 167.6 °C
Melting point: 83-84 °C
Surface Tension: 40.3 dyne/cm
Enthalpy of Vaporization: 64.71 kJ/mol
Boiling Point: 396.7 °C at 760 mmHg
Vapour Pressure of Osthole (CAS NO.484-12-8): 1.67E-06 mmHg at 25 °C
Product Categories of Osthole (CAS NO.484-12-8): Standard extract; Natural Plant Extract; Steroids
Water Solubility of Osthole (CAS NO.484-12-8): 12 mg/L at 30 °C
Canonical SMILES: CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C
InChI: InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3
InChIKey: MBRLOUHOWLUMFF-UHFFFAOYSA-N
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD | intravenous | > 40mg/kg (40mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 150, Pg. 425, 1964. | |
| guinea pig | LD | oral | > 1gm/kg (1000mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 150, Pg. 425, 1964. | |
| mouse | LD50 | intraperitoneal | 190mg/kg (190mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Indian Journal of Medical Research. Vol. 55, Pg. 241, 1967. |
| mouse | LD50 | subcutaneous | 16mg/kg (16mg/kg) | Pharmaceutical Chemistry Journal Vol. 11, Pg. 331, 1977. | |
| rabbit | LD | subcutaneous | > 70mg/kg (70mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 138, Pg. 400, 1962. | |
| rabbit | LDLo | intravenous | 25mg/kg (25mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 138, Pg. 400, 1962. |
| rat | LD50 | intraperitoneal | 600mg/kg (600mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Indian Journal of Medical Research. Vol. 55, Pg. 241, 1967. |
| rat | LD50 | oral | 2905mg/kg (2905mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Indian Journal of Medical Research. Vol. 55, Pg. 241, 1967. |
Specification
Osthole , its cas register number is 484-12-8. It also can be called 7-Methoxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one ; 7-Methoxy-8-(3-methyl-2-butenyl)-coumarin ; 7-Methoxy-8-isopentenylcoumarin ; and 8-(3-Methyl-2-butenyl)herniarin . Adjuvants, immunologic; Calcium channel blockers; Cardiovascular Agents; Drug / Therapeutic Agent; Immunologic Factors and Membrane Transport Modulators.