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CAS No.: | 519-09-5 |
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Name: | BENZOYLECGONINE |
Article Data: | 18 |
Molecular Structure: | |
Formula: | C16H19NO4 |
Molecular Weight: | 289.331 |
Synonyms: | 1aH,5aH-Tropane-2b-carboxylic acid, 3b-hydroxy-, benzoate (ester) (8CI);8-Azabicyclo[3.2.1]octane-2-carboxylicacid, 3-(benzoyloxy)-8-methyl-, [1R-(exo,exo)]-;Ecgonine, benzoate (6CI,7CI);(-)-Benzoylecgonine;Benzoylecgonine;O-Benzoyl-(-)-ecgonine;O-Benzoylecgonine; |
EINECS: | 208-263-5 |
Density: | 1.297 g/cm3 |
Melting Point: | 195 °C |
Boiling Point: | 442.439 °C at 760 mmHg |
Flash Point: | 221.38 °C |
Appearance: | Crystalline Solid |
Hazard Symbols: | T;F |
Risk Codes: | 11-23/24/25-39/23/24/25-25 |
Safety: | 16-36/37-45 |
Transport Information: | UN 1230 3 |
PSA: | 66.84000 |
LogP: | 1.71720 |
RTI-128
benzylecgonine
Conditions | Yield |
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With sodium nitrite In acetic anhydride; acetic acid 1.) 0 deg C, 16 h, 2.) room temperature, 8 h; | 93% |
Conditions | Yield |
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With ammonia; water | 86% |
With dipotassium hydrogenphosphate; potassium dihydrogenphosphate In tetrahydrofuran; water at 80℃; for 3h; | 83% |
With sodium hydroxide for 12h; Heating; Yield given; |
Conditions | Yield |
---|---|
With water for 24h; Reflux; | 84% |
With human carboxylesterase 1b, recombinant In aq. phosphate buffer at 37℃; for 1h; pH=7.4; Enzymatic reaction; | |
With water In 1,4-dioxane at 130℃; for 2h; Microwave irradiation; |
Conditions | Yield |
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With acetone | |
With water at 100℃; |
Cocaine
A
methanol
B
benzoic acid
C
ecgonine
D
methyl ecgonine
E
benzylecgonine
Conditions | Yield |
---|---|
With hydrogenchloride In water at 70 - 90℃; Product distribution; Rate constant; Thermodynamic data; also in plasma and with other reagents ; ΔHa, ΔS(excit.), Arrhenius parameters; |
Conditions | Yield |
---|---|
at 37℃; Rate constant; various pH from 6.9 to 10.4; I=0.1 M; |
Conditions | Yield |
---|---|
at 100℃; | |
at 100℃; |
benzylecgonine
Conditions | Yield |
---|---|
With water |
Conditions | Yield |
---|---|
cocE-pIX Enzyme kinetics; Enzymatic reaction; | |
cocE-pIII Enzyme kinetics; Enzymatic reaction; | |
cocE Enzyme kinetics; Enzymatic reaction; |
The 8-Azabicyclo[3.2.1]octane-2-carboxylicacid, 3-(benzoyloxy)-8-methyl-, (1R,2R,3S,5S)-, with the CAS registry number 519-09-5 and EINECS registry number 208-263-5, has the systematic name of (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid. It belongs to the following product categories: Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals; Alkaloids Alphabetic; BA-BHDrugs of Abuse; Drugs of Abuse; Ecgoninen Forensic and Veterinary Standards; Neat Compounds; B; Chemical Structure; Drugs & Metabolites; Solutions. And the molecular formula of the chemical is C16H19NO4.
The characteristics of 8-Azabicyclo[3.2.1]octane-2-carboxylicacid, 3-(benzoyloxy)-8-methyl-, (1R,2R,3S,5S)- are as followings: (1)ACD/LogP: 2.26; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.279; (6)ACD/KOC (pH 7.4): 1.281; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 66.84 Å2; (11)Index of Refraction: 1.599; (12)Molar Refractivity: 76.273 cm3; (13)Molar Volume: 223.117 cm3; (14)Polarizability: 30.237×10-24cm3; (15)Surface Tension: 56.314 dyne/cm; (16)Density: 1.297 g/cm3; (17)Flash Point: 221.38 °C; (18)Enthalpy of Vaporization: 73.766 kJ/mol; (19)Boiling Point: 442.439 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)O
(2)InChI: InChI=1/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1
(3)InChIKey: GVGYEFKIHJTNQZ-RFQIPJPRBD