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| CAS No.: | 5119-48-2 |
|---|---|
| Name: | WITHAFERIN A |
| Molecular Structure: | |
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| Formula: | C28H38 O6 |
| Molecular Weight: | 470.606 |
| Synonyms: | 5b-Ergosta-2,24-dien-26-oic acid,5,6b-epoxy-4b,22,27-trihydroxy-1-oxo-, d-lactone, (20S,22R)- (8CI);Withaferin A (7CI); 5,6-Epoxy-5H-cyclopenta[a]phenanthrene,ergosta-2,24-dien-26-oic acid deriv.; NSC 101088; NSC 273757; Withaferine;Withaferine A |
| Density: | 1.28 |
| Melting Point: | 252-253℃ |
| Boiling Point: | 680.7°C at 760 mmHg |
| Flash Point: | 226.7°C |
| Safety: | A poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors. |
| PSA: | 96.36000 |
| LogP: | 3.35290 |
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2,3-dihydro-3β-O-sulfate withaferin A
- 5119-48-2
withaferin-A
| Conditions | Yield |
|---|---|
| With pyridine; potassium carbonate at 90℃; for 1h; | 93% |
| With carbon dioxide In dimethyl sulfoxide at 37℃; |
| Conditions | Yield |
|---|---|
| With Acnistus breviflorus In water for 72h; | A 4.0 mg B 5.6 mg |
| Conditions | Yield |
|---|---|
| With aluminum oxide In dichloromethane at 20℃; for 20h; Inert atmosphere; | 100% |
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane at 20℃; for 24h; | 99% |
- 5119-48-2
withaferin-A
| Conditions | Yield |
|---|---|
| With palladium 10% on activated carbon; hydrogen; triethylamine In ethanol for 1h; | 98% |
- 5119-48-2
withaferin-A
| Conditions | Yield |
|---|---|
| With sodium hydroxide In tetrahydrofuran; water at 0 - 20℃; for 8h; | 98% |
| Conditions | Yield |
|---|---|
| In methanol at 20℃; for 0.75h; Inert atmosphere; | 96% |
- 18162-48-6
tert-butyldimethylsilyl chloride
- 5119-48-2
withaferin-A
- 1392820-18-6
withaferin A 27-tert-butyldimethylsilyl ether
| Conditions | Yield |
|---|---|
| With 1H-imidazole; dmap In dichloromethane at 20℃; for 3h; | 94% |
| With 4-PP In N,N-dimethyl-formamide at 60℃; for 3h; | 90% |
| With 1H-imidazole; dmap In dichloromethane at 20℃; for 2.5h; | 89% |
| With dmap; triethylamine In dichloromethane at 20℃; for 12h; Reagent/catalyst; | |
| With dmap; triethylamine In dichloromethane at 20℃; for 0.8h; | 5.6 g |
| Conditions | Yield |
|---|---|
| With dmap; triethylamine In dichloromethane at 20℃; for 0.5h; | A 93% B 5% |
- 5119-48-2
withaferin-A
| Conditions | Yield |
|---|---|
| With iodine; triphenylphosphine In dichloromethane at 0 - 25℃; for 2h; | 93% |
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Chemistry
Molecular structure of Withaferin A (CAS NO.5119-48-2) is:
Product Name: Withaferin A
CAS Registry Number: 5119-48-2
Molecular Weight: 470.59772 [g/mol]
Molecular Formula: C28H38O6
XLogP3-AA: 3.8
H-Bond Donor: 2
H-Bond Acceptor: 6
Surface Tension: 55.1 dyne/cm
Density: 1.28 g/cm3
Flash Point: 226.7 °C
Enthalpy of Vaporization: 114.26 kJ/mol
Boiling Point: 680.7 °C at 760 mmHg
Vapour Pressure: 1.85E-21 mmHg at 25°C
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 54mg/kg (54mg/kg) | Toxicon. Vol. 8, Pg. 154, 1970. |
Safety Profile
A poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors.
Hazard Codes:
T
Specification
Withaferin A , its cas register number is 5119-48-2. It also can be called 5-19-06-00604 (Beilstein Handbook Reference) ; BRN 1335150 ; NSC 273757 ; NSC-101088 ; WITHAFERIN DERIV JPR, IOWA U. COMPOUND ; Withaferine A ; (4beta,5beta,6beta,22R)-5,6-Epoxy-4,22,27-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid, delta-lactone ; 5-beta-Ergosta-2,24-dien-26-oic acid, 5,6-beta-epoxy-4-beta,22,27-trihydroxy-1-oxo-, delta-lactone, (20S,22R)- ; 5beta-Ergosta-2,24-dien-26-oic acid, 5,6beta-epoxy-4beta,22,27-trihydroxy-1-oxo-, delta-lactone, (20S,22R)-(8CI) ; Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-4,22,27-trihydroxy-1-oxo-, gamma-lactone, (4bta,5beta,6beta,22R)- . Withaferin A (CAS NO.5119-48-2) is should be isolated from leaves of Withania somnifera Dun.