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| CAS No.: | 6078-17-7 |
|---|---|
| Name: | BERBAMINE DIHYDROCHLORIDE |
| Molecular Structure: | |
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| Formula: | C37H40N2O6.2HCl |
| Molecular Weight: | 681.656 |
| Synonyms: | Berbamine,dihydrochloride (7CI,8CI);16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2',3':17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline,berbaman-12-ol deriv.; |
| Melting Point: | 270 °C |
| Boiling Point: | 744.4 °C at 760 mmHg |
| Flash Point: | 404 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 72.86000 |
| LogP: | 7.53720 |
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Specification
The Berbaman-12-ol,6,6',7-trimethoxy-2,2'-dimethyl-, dihydrochloride (9Cl), with the CAS registry number 6078-17-7, is also known as Berbamine,dihydrochloride (7CI,8CI). It should be stored in the dry and cool sealed containers. And the molecular formula of the chemical is C37H42Cl2N2O5. Its systematic name is called 6,6',7-trimethoxy-2,2'-dimethylberbaman-12-ol dihydrochloride.
The characteristics of Berbaman-12-ol,6,6',7-trimethoxy-2,2'-dimethyl-, dihydrochloride (9Cl) are as followings: (1)ACD/LogP: 3.89; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.31; (4)ACD/LogD (pH 7.4): 3.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 120.22; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 701.75; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 61.86Å2; (13)Flash Point: 404 °C; (14)Enthalpy of Vaporization: 112.37 kJ/mol; (15)Boiling Point: 744.4 °C at 760 mmHg; (16)Vapour Pressure: 6.44E-23 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritates to eyes, respiratory system and skin. It is harmful if swollowed. Whenever you will contact it, please wear suitable protective clothing. What's more, if in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cl.Cl.O(c7c(OC)cc4c5c7Oc1cc2c(cc1OC)CCN(C)[C@H]2Cc6ccc(Oc3cc(ccc3O)C[C@H]5N(C)CC4)cc6)C
(2)InChI: InChI=1/C37H40N2O6.2ClH/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33;;/h6-11,18-21,28-29,40H,12-17H2,1-5H3;2*1H/t28-,29+;;/m0../s1
(3)InChIKey: USRXDYNDPPUBSG-KKXMJGKMBG