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 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  

 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)- .