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| CAS No.: | 97792-45-5 |
|---|---|
| Name: | Lappaconitine hydrobromide |
| Molecular Structure: | |
|
|
|
| Formula: | C38H32N44O8.HBr |
| Molecular Weight: | 665.61 |
| Synonyms: | Aconitane-4,8,9-triol,20-ethyl-1,14,16-trimethoxy-, 4-[2-(acetylamino)benzoate], monohydrobromide, (1a,14a,16b)- (9CI);Allapinin; |
| Melting Point: | 223-226 °C |
| Boiling Point: | 740.8 °C at 760 mmHg |
| Flash Point: | 401.8 °C |
| Appearance: | white crystal |
| Hazard Symbols: |
 T+
|
| Risk Codes: | 28 |
| Safety: | 45 |
| Transport Information: | UN 1544 6.1/PG 2 |
| PSA: | 126.79000 |
| LogP: | 3.19060 |
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Chemistry
Product Name: Allapinin (CAS NO.97792-45-5)
Molecular Formula: C32H45BrN2O8
Molecular Weight: 665.61g/mol
Mol File: 97792-45-5.mol
Melting Point: 223-226 ºC
Boiling point: 740.8 °C at 760 mmHg
Storage Temperature: 2-8°C
Flash Point: 401.8 °C
Enthalpy of Vaporization: 113.39 kJ/mol
Vapour Pressure: 4.81E-23 mmHg at 25°C
H-Bond Donor: 5
H-Bond Acceptor: 9
Structure Descriptors of Allapinin (CAS NO.97792-45-5):
Canonical SMILES: CC(=O)NC1=CC=CC=C1C(=O)CC23CCC(C45C2CC(C4[NH+](C3)C)C6(CC(C7(CC5C6(C7OC)O)O)OC)O)OC.[Br-]
Isomeric SMILES: CC(=O)NC1=CC=CC=C1C(=O)CC23CCC(C45[C@@H]2CC([C@H]4[NH+](C3)C)[C@]6(CC([C@]7(C[C@@H]5[C@@]6(C7OC)O)O)OC)O)OC.[Br-]
InChI: InChI=1S/C32H44N2O8.BrH/c1-17(35)33-20-9-7-6-8-18(20)21(36)13-28-11-10-24(40-3)31-22(28)12-19(26(31)34(2)16-28)30(38)15-25(41-4)29(37)14-23(31)32(30,39)27(29)42-5;/h6-9,19,22-27,37-39H,10-16H2,1-5H3,(H,33,35);1H/t19?,22-,23+,24?,25?,26-,27?,28?,29+,30+,31?,32+;/m1./s1
InChIKey: DUHCHCGKLJHQCG-JOJFFJMOSA-N
Product Categories: Miscellaneous Natural Products
Safety Profile
Safety Information of Allapinin (CAS NO.97792-45-5):
Hazard Codes: T+
Risk Statements: 28
28: Very Toxic if swallowed
Safety Statements: 45
45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
RIDADR: UN 1544 6.1/PG 2
Specification
Allapinin , its CAS NO. is 97792-45-5, the synonyms are Lappaconiti hydrobromidum ; Lappaconitine hydrobromide ; Aconitane-4,8,9-triol, 20-ethyl-1,14,16-trimethoxy-, 4-(2-(acetylamino)benzoate), monohydrobromide, (1-alpha,14-alpha,16-beta)- ; Aconitane-4,8,9-triol, 20-ethyl-1,14,16-trimethyoxy-, 4-(2-(acetylamino)benzoate), monohydrobromide, (1alpha,14alpha,16beta)- .