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| CAS No.: | 633-66-9 |
|---|---|
| Name: | BERBERINE ACID SULFATE |
| Molecular Structure: | |
 |
|
| Formula: | C20H19NO8S |
| Molecular Weight: | 433.4318 |
| Synonyms: | Berberine hemisulfate salt;BERBERINE ACID SULFATE;Berberine sulfate [JAN];5,6-Dihydro-9,10-dimethoxybenzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium sulfate;Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5, 6-dihydro-9,10-dimethoxy-, sulfate;Berbinium, 7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)-, sulfate (1:1);Berberine sulfate;Berberine sulfate (1:1);Berbinium, 7,8,13,13a-tetradehydro-9,10-dimethoxy-2, 3- (methylenedioxy)-, sulfate (1:1);Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9,10-dimethoxy-, sulfate (1:1) (9CI);Siarczanu berberyny [Polish];Berberine sulphate;Acid berberine sulfate;Berberine hydrogen sulfate;Berberine bisulfate;Benzo[g]-1,3-benzodioxolo[5, 6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-, sulfate (1:1);Berberine, bisulfate; |
| EINECS: | 211-196-4 |
| Melting Point: | 274-275 °C (decomp) |
| Appearance: | Yellow needle crystal |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22 |
| Safety: | 36 |
| Transport Information: | UN 1544 |
| PSA: | 126.61000 |
| LogP: | 3.18170 |
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Specification
The Berberine hydrogen sulphate, with CAS registry number 633-66-9, has the systematic name of 9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium hydrogen sulfate. Besides this, it is also called Berberine sulfate (JAN). Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C20H19NO8S. What's more, its EINECS is 211-196-4.
Physical properties of Berberine hydrogen sulphate: (1)ACD/LogP: -0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.99; (4)ACD/LogD (pH 7.4): -0.99; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.87; (8)ACD/KOC (pH 7.4): 6.87; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 40.8 Å2.
When you are using this chemical, please be cautious about it as the following:
The Berberine hydrogen sulphate is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-]S(=O)(=O)O.O1c2c(OC1)cc5c(c2)c4cc3ccc(OC)c(OC)c3c[n+]4CC5
(2)InChI: InChI=1/C20H18NO4.H2O4S/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;1-5(2,3)4/h3-4,7-10H,5-6,11H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
(3)InChIKey: JISRTQBQFQMSLG-REWHXWOFAR
(4)Std. InChI: InChI=1S/C20H18NO4.H2O4S/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;1-5(2,3)4/h3-4,7-10H,5-6,11H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
(5)Std. InChIKey: JISRTQBQFQMSLG-UHFFFAOYSA-M
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD | intravenous | > 45mg/kg (45mg/kg) | Indian Journal of Physiology and Pharmacology. Vol. 15, Pg. 111, 1971. | |
| mouse | LD50 | intramuscular | 14530ug/kg (14.53mg/kg) | Acta Poloniae Pharmaceutica. For English translation, see APPFAR. Vol. 32, Pg. 113, 1975. | |
| mouse | LD50 | intraperitoneal | 24300ug/kg (24.3mg/kg) | Indian Journal of Physiology and Pharmacology. Vol. 15, Pg. 111, 1971. | |
| mouse | LD50 | oral | 1gm/kg (1000mg/kg) | Dissertationes Pharmaceuticae. Vol. 17, Pg. 429, 1965. | |
| rat | LD50 | intraperitoneal | 88500ug/kg (88.5mg/kg) | Acta Poloniae Pharmaceutica. For English translation, see APPFAR. Vol. 32, Pg. 113, 1975. |