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CAS No.: | 132539-06-1 |
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Name: | Olanzapine |
Article Data: | 57 |
Molecular Structure: | |
Formula: | C17H20N4S |
Molecular Weight: | 312.439 |
Synonyms: | 2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno(2,3-b)(1,5)benzodiazepine;Olansek;10H-Thieno(2,3-b)(1,5)benzodiazepine, 2-methyl-4-(4-methyl-1-piperazinyl)-;Symbyax;Zyprexa (TN);Olanzapine [USAN:INN];2-methyl-4-(4-methylpiperazin-1-yl)-10H-benzo[b]thieno[2,3-e][1,4]diazepine;Olanzapine; |
EINECS: | 200-835-2 |
Density: | 1.32 g/cm3 |
Melting Point: | 195 °C |
Boiling Point: | 476.035 °C at 760 mmHg |
Flash Point: | 241.697 °C |
Appearance: | yellowish crystalline powder |
Hazard Symbols: | Xi,Xn,F |
Risk Codes: | 36/38-36-20/21/22-11 |
Safety: | 26-36/37-16 |
PSA: | 59.11000 |
LogP: | 2.88860 |
zyprexa
Conditions | Yield |
---|---|
at 65 - 70℃; for 18h; Vacuo; | 100% |
Conditions | Yield |
---|---|
With potassium tert-butylate In tetrahydrofuran at 0℃; for 2h; Product distribution / selectivity; | 99% |
With sodium hydride In tetrahydrofuran at -10℃; for 3h; Product distribution / selectivity; | 98% |
With sodium hydroxide In tetrahydrofuran at -15℃; for 4h; Product distribution / selectivity; | 98% |
With triethylamine In tetrahydrofuran at -10℃; for 4h; Product distribution / selectivity; | 82% |
1-methyl-piperazine
zyprexa
Conditions | Yield |
---|---|
In ethanol; dimethyl sulfoxide at 100 - 130℃; Solvent; Temperature; | 92.5% |
In dimethyl sulfoxide at 100 - 120℃; for 8h; | 84.2% |
1-methyl-piperazine
2-methyl-10H-benzo[b]thieno[2,3-e][1,4]diazepin-4-amine
zyprexa
Conditions | Yield |
---|---|
In propan-1-ol at 110℃; Product distribution / selectivity; Heating / reflux; | 89% |
In iso-butanol at 118℃; Product distribution / selectivity; Heating / reflux; | 84% |
In isopropyl alcohol at 100 - 102℃; Product distribution / selectivity; Heating / reflux; | 80% |
1-methyl-piperazine
zyprexa
Conditions | Yield |
---|---|
at 125 - 145℃; for 5 - 12h; Product distribution / selectivity; Neat (no solvent); | 84% |
at 120℃; for 5h; | 83.8% |
In dimethyl sulfoxide at 112 - 115℃; for 16h; | 82% |
zyprexa
Conditions | Yield |
---|---|
With sodium hydroxide In water pH=9; | 72.6% |
With sodium hydroxide In water pH=8 - 10; | |
With sodium hydroxide In water pH=9 - 10; Product distribution / selectivity; |
zyprexa
Conditions | Yield |
---|---|
With quinoline p-toluenesulfonate; sulfur In benzonitrile at 140℃; for 13.5h; | 69.5% |
With pyridinium p-toluenesulfonate; sulfur In benzonitrile at 140℃; for 13.5h; | 66.6% |
With sulfur; 1-methyl-imidazolium p-toluenesulfonic acid In benzonitrile at 140℃; for 10h; | 54.2% |
With toluene-4-sulfonic acid; sulfur In benzonitrile at 140℃; for 9h; | 51.7% |
With sulfur; triethylamine In propan-1-ol; dimethyl sulfoxide at 100℃; for 120h; | 12% |
Conditions | Yield |
---|---|
With potassium carbonate In methanol at 25℃; for 2h; Product distribution / selectivity; | 60% |
With potassium carbonate In acetone at -10℃; for 4h; Product distribution / selectivity; | 46% |
Stage #1: dimethyl sulfate; N-desmethyl olanzapine With sodium hydroxide In methanol at 0 - 5℃; Stage #2: With water In methanol Product distribution / selectivity; | |
Stage #1: dimethyl sulfate; N-desmethyl olanzapine With sodium hydroxide In methanol; dichloromethane at 0 - 5℃; Stage #2: With water In methanol; dichloromethane Product distribution / selectivity; | |
Stage #1: dimethyl sulfate; N-desmethyl olanzapine With sodium hydroxide; potassium carbonate In tetrahydrofuran; water at 10 - 30℃; for 7.5 - 8.5h; Stage #2: With hydrogenchloride In tetrahydrofuran; water at 50℃; |
1-methyl-piperazine
2-(2-nitroanilino)-5-methylthiophene-3-carbonitrile
zyprexa
Conditions | Yield |
---|---|
With hydrogen In mesytilene at 160℃; for 48h; chemoselective reaction; | 54% |
zyprexa
Conditions | Yield |
---|---|
With tributylphosphine at 220℃; for 48h; | 41% |
The Olanzapine, with the CAS registry number 132539-06-1,is also known as 2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine; Lanzac; Zyprexa. It belongs to the product categories of Active Pharmaceutical Ingredients;APIs;Olanzapine;Intermediates & Fine Chemicals. This chemical's molecular formula is C17H20N4S and molecular weight is 312.43. What's more,Its systematic name is 10H-Thieno(2,3-b)(1,5)benzodiazepine, 2-methyl-4-(4-methyl-1-piperazinyl)-.It is a yellow crystalline powder which is a benzothiazepine.
Physical properties about Olanzapine are:
(1)ACD/LogP: 3.076; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.42; (4)ACD/LogD (pH 7.4): 2.35; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 23.98; (7)ACD/KOC (pH 5.5): 2.50; (8)ACD/KOC (pH 7.4): 210.04; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.709; (13)Molar Refractivity: 92.156 cm3; (14)Molar Volume: 235.993 cm3; (15)Surface Tension: 52.015998840332 dyne/cm; (16)Density: 1.324 g/cm3; (17)Flash Point: 241.697 °C; (18)Enthalpy of Vaporization: 73.967 kJ/mol; (19)Boiling Point: 476.035 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:N=1c4c(N\C(=C/2\C=C(/SC=1\2)C)N3CCN(C)CC3)cccc4;
(2)Std. InChI:InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3;
(3)Std. InChIKey:WXPNDRBBWZMPQG-UHFFFAOYSA-N.
The toxicity data of Olanzapine are as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
human | TDLo | oral | 16560ug/kg/12 (16.56mg/kg) | Journal of Clinical Psychiatry. Vol. 60, Pg. 767, 1999. | |
human | TDLo | oral | 16560ug/kg/12 (16.56mg/kg) | BLOOD: "CHANGES IN SERUM COMPOSITION (E.G., TP, BILIRUBIN, CHOLESTEROL)" | Journal of Clinical Psychiatry. Vol. 60, Pg. 767, 1999. |
human | TDLo | oral | 43mg/kg/30W-I (43mg/kg) | Journal of Clinical Pyschopharmacology. Vol. 19, Pg. 273, 1999. | |
man | LDLo | oral | 7067ug/kg (7.067mg/kg) | LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA GASTROINTESTINAL: NAUSEA OR VOMITING LIVER: "HEPATITIS, FIBROUS (CIRRHOSIS, POST-NECROTIC SCARRING)" | Journal of Forensic Sciences. Vol. 41, Pg. 1252, 1998. |
man | TDLo | oral | 2570ug/kg/12D (2.57mg/kg) | AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC | Journal of Clinical Pyschopharmacology. Vol. 19, Pg. 192, 1999. |
women | LDLo | oral | 30mg/kg/22W-I (30mg/kg) | VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Annals of Pharmacotherpy. Vol. 33, Pg. 787, 1999. |
women | TDLo | oral | 400ug/kg (.4mg/kg) | American Journal of Psychiatry. Vol. 156, Pg. 1835, 1999. | |
women | TDLo | oral | 400ug/kg (.4mg/kg) | VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION BEHAVIORAL: REGIDITY | American Journal of Psychiatry. Vol. 156, Pg. 1835, 1999. |
women | TDLo | oral | 12mg/kg (12mg/kg) | BEHAVIORAL: COMA CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE | Annals of Emergency Medicine. Vol. 32, Pg. 275, 1998. |
women | TDLo | oral | 12mg/kg/60D-I (12mg/kg) | BEHAVIORAL: TOXIC PSYCHOSIS | Annals of Internal Medicine. Vol. 131, Pg. 72, 1999. |