CAS No.132539-06-1,Olanzapine Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	132539-06-1
Name:	Olanzapine
Article Data:	57

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

Synthetic route

: 2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine acetic acid monosolvate

: 132539-06-1
zyprexa

Conditions

Conditions	Yield
at 65 - 70℃; for 18h; Vacuo;	100%

: 161696-76-0
N-desmethyl olanzapine

: 74-88-4
methyl iodide

: 132539-06-1
zyprexa

Conditions

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%

: 109-01-3
1-methyl-piperazine

: 4-amino-2-methyl-10H-thiene [2,3-b][1,5]-benzodiazepine hydrochloride

: 132539-06-1
zyprexa

Conditions

Conditions	Yield
In ethanol; dimethyl sulfoxide at 100 - 130℃; Solvent; Temperature;	92.5%
In dimethyl sulfoxide at 100 - 120℃; for 8h;	84.2%

: 109-01-3
1-methyl-piperazine

: 612503-08-9
2-methyl-10H-benzo[b]thieno[2,3-e][1,4]diazepin-4-amine

: 132539-06-1
zyprexa

Conditions

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%

: 109-01-3
1-methyl-piperazine

: 4-amino-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine hydrochloride

: 132539-06-1
zyprexa

Conditions

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%

: olanzapinium oxalate

: 132539-06-1
zyprexa

Conditions

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;

: 2,4-bis(4-methyl-1-piperazinyl)-3-propylidene-3H-[1,5]benzodiazepine

: 132539-06-1
zyprexa

Conditions

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%

: 77-78-1
dimethyl sulfate

: 161696-76-0
N-desmethyl olanzapine

: 132539-06-1
zyprexa

Conditions

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℃;

: 109-01-3
1-methyl-piperazine

: 138564-59-7
2-(2-nitroanilino)-5-methylthiophene-3-carbonitrile

: 132539-06-1
zyprexa

Conditions

Conditions	Yield
With hydrogen In mesytilene at 160℃; for 48h; chemoselective reaction;	54%

: N-{5-methyl-3-[(4-methylpiperazin-1-yl)carbonyl]thien-2-yl}-N-(2-nitrophenyl)amine

: 132539-06-1
zyprexa

Conditions

Conditions	Yield
With tributylphosphine at 220℃; for 48h;	41%

Raw Materials

77-78-1

74-88-4

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Specification

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.

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