Cocaine-dipicrylaminate supplier

Name
Cocaine-dipicrylaminate
EINECS
CAS No. 119519-02-7
Density
Solubility
Melting Point
Formula C₃₀H₂₈N₈O₁₅
Boiling Point 532.5 °C at 760 mmHg
Molecular Weight 740.59
Flash Point 275.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Methyl (1R,2S,3R,5S)-8-methyl-3-phenacyl-8-azabicyclo[3.2.1]octane-2-carboxylate; 2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline;8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1R-(exo,exo))-, compd. with 2,4,6-trinitro-N-(2,4,6-trinitrophenyl)benzenamine;
PSA 333.56000
LogP 8.56080

Cocaine-dipicrylaminate Specification

The Cocaine-dipicrylaminate, with the CAS registry number 3469-20-3, is also known as 8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1R-(exo,exo))-, compd. with 2,4,6-trinitro-N-(2,4,6-trinitrophenyl)benzenamine. This chemical's molecular formula is C₃₀H₂₈N₈O₁₅ and molecular weight is 740.59. What's more, its systematic name is Methyl (1S,2S,3R,5R)-8-methyl-3-(2-oxo-2-phenylethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate - 2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline (1:1).

Physical properties of Cocaine-dipicrylaminate are: (1)ACD/LogP: 5.86; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.86; (4)ACD/LogD (pH 7.4): 5.86; (5)ACD/BCF (pH 5.5): 16657.38; (6)ACD/BCF (pH 7.4): 16657.38; (7)ACD/KOC (pH 5.5): 36594.27; (8)ACD/KOC (pH 7.4): 36594.27; (9)#H bond acceptors: 19; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 278.16 Å²; (13)Flash Point: 275.9 °C; (14)Enthalpy of Vaporization: 80.83 kJ/mol; (15)Boiling Point: 532.5 °C at 760 mmHg; (16)Vapour Pressure: 2.02E-11 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cc([N+]([O-])=O)cc([N+]([O-])=O)c1Nc2c([N+]([O-])=O)cc([N+]([O-])=O)cc2[N+]([O-])=O.O=C(c1ccccc1)C[C@H]2C[C@@H]3N(C)[C@H]([C@H]2C(=O)OC)CC3
(2)InChI: InChI=1/C18H23NO3.C12H5N7O12/c1-19-14-8-9-15(19)17(18(21)22-2)13(10-14)11-16(20)12-6-4-3-5-7-12;20-14(21)5-1-7(16(24)25)11(8(2-5)17(26)27)13-12-9(18(28)29)3-6(15(22)23)4-10(12)19(30)31/h3-7,13-15,17H,8-11H2,1-2H3;1-4,13H/t13-,14-,15+,17+;/m1./s1
(3)InChIKey: WQGLUQDSKZDCHQ-RXNRWLFDBS

Product Name

Cocaine-dipicrylaminate

Cocaine-dipicrylaminate Specification

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