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| CAS No.: | 123497-99-4 |
|---|---|
| Name: | BARBININE |
| Molecular Structure: | |
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|
|
| Formula: | C36H46 N2 O10 |
| Molecular Weight: | 666.84 |
| Synonyms: | Aconitan-14-one,20-ethyl-7,8-dihydroxy-1,6,16-trimethoxy-4-[[[2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl]oxy]methyl]-,[1a,4(S),6b,16b]-; 14-Dehydro-14-deacetylnudicauline; Barbinine |
| Density: | 1.41g/cm3 |
| Boiling Point: | 823.5°C at 760 mmHg |
| Flash Point: | 451.8°C |
| Safety: | A poison by subcutaneous route. When heated to decomposition it emits toxic vapors of NOx. |
| PSA: | 152.14000 |
| LogP: | 1.59210 |
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Chemistry
Product Name: Barbinine (CAS NO.123497-99-4)
Molecular Formula: C36H46N2O10
Molecular Weight: 666.84g/mol
Mol File: 123497-99-4.mol
Boiling point: 823.5 °C at 760 mmHg
Flash Point: 451.8 °C
Density: 1.41 g/cm3
Surface Tension: 68.4 dyne/cm
Enthalpy of Vaporization: 125.47 kJ/mol
Vapour Pressure: 1.04E-28 mmHg at 25°C
XLogP3-AA: 0.3
H-Bond Donor: 2
H-Bond Acceptor: 11
Structure Descriptors of Barbinine (CAS NO.123497-99-4):
Canonical SMILES: CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6=O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C
Isomeric SMILES: CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5C6=O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C
InChI: InChI=1S/C36H46N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26,28-29,32,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24-,26+,28+,29-,32?,33-,34+,35-,36+/m0/s1
InChIKey: VBFGMIUWGBSAGV-UCFHPTPSSA-N
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | subcutaneous | 175mg/kg (175mg/kg) | BEHAVIORAL: ATAXIA | Journal of Agricultural and Food Chemistry. Vol. 41, Pg. 96, 1993. |
Safety Profile
A poison by subcutaneous route. When heated to decomposition it emits toxic vapors of NOx.
Specification
Barbinine ,its CAS NO. is 123497-99-4,the synonyms is Aconitan-14-one, 7,8-dihydroxy-20-ethyl-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-1,6,16-trimethoxy-, (1-alpha,4(S),6-beta,16-beta)- .