CAS No.31828-71-4,1-(2,6-Dimethylphenoxy)-2-propanamine Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	31828-71-4
Name:	1-(2,6-Dimethylphenoxy)-2-propanamine
Article Data:	33

Formula:	C₁₁H₁₇NO
Molecular Weight:	179.262
Synonyms:	Ethylamine,1-methyl-2-(2,6-xylyloxy)- (8CI);(RS)-Mexiletine;1-(2,6-Dimethylphenoxy)-2-propanamine;1-(2',6'-Dimethylphenoxy)-2-aminopropane;1-Methyl-2-(2,6-xylyloxy)ethylamine;2-Amino-1-(2,6-dimethylphenoxy)propane;Mexiletine;[2-[(2,6-Dimethylphenyl)oxy]-1-methylethyl]amine;dl-Mexiletine;
EINECS:	250-825-7
Density:	0.979 g/cm³
Melting Point:	203-205 °C
Boiling Point:	271.5 °C at 760 mmHg
Flash Point:	112.2 °C
Hazard Symbols:	Xn
Risk Codes:	20/21/22
Safety:	36
PSA:	35.25000
LogP:	2.72970

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Specification

The CAS register number of Mexiletine is 31828-71-4. It also can be called as 2-Propanamine, 1-(2,6-dimethylphenoxy)- and the IUPAC name about this chemical is 1-(2,6-dimethylphenoxy)propan-2-amine. The molecular formula about this chemical is C₁₁H₁₇NO and the molecular weight is 179.26. Classification code about this chemical are Anti-arrhythmia agents, Cardiovascular Agents, Drug / Therapeutic Agent and Human Data.

Physical properties about Mexiletine are: (1)ACD/LogP: 2.16; (2)ACD/LogD (pH 5.5): -0.63; (3)ACD/LogD (pH 7.4): 0.96; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.63; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 22.47; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 12.47Å²; (12)Index of Refraction: 1.516; (13)Molar Refractivity: 55.34 cm³; (14)Molar Volume: 183 cm³; (15)Polarizability: 21.93x10^-24cm³; (16)Surface Tension: 34.9 dyne/cm; (17)Enthalpy of Vaporization: 50.97 kJ/mol; (18)Boiling Point: 271.5 °C at 760 mmHg; (19)Vapour Pressure: 0.00642 mmHg at 25°C.

The Mexiletine can be used to treat arrhythmias within the heart - or seriously irregular heartbeats. It slows nerve impulses in the heart and makes the heart tissue less sensitive. Dizziness, heartburn, nausea, nervousness, trembling, unsteadiness are common side effects. This chemical also can be used in patients experiencing refractory pain. It is also effective for treating muscle stiffness resulting from myotonia congenita (Thomsen disease) or myotonic dystrophy (Steinert's disease).

Preparation: this chemical can be prepared by 1-(2,6-Dimethylphenoxy)-2-azido-propan. This reaction is a kind of Catalytic hydrogenation. This reaction will need reagent H₂, catalyst Raney nickel and solvent methanol of reaction pressure of 760. The reaction time is 5 hour(s) with reaction temperature of 20 °C. The yield is about 86%.

Uses of Mexiletine: it can be used to produce (2RS)-N-(1-(2',6'-dimethylphenoxy)-2-propyl)-tetrahydropyranyl-(R)-mandelamide with Oa-(tetrahydropyran-2-yl)-D-mandelic acid at temperature of 20 ℃. This reaction is a kind of amidation. It will need reagent dicyclohexylcarbodiimide and solvent ethyl acηte with reaction time of 18 hours. The yield is about 97%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. When you are using it, wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O(c1c(cccc1C)C)CC(N)C
(2)InChI: InChI=1/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3
(3)InChIKey: VLPIATFUUWWMKC-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3
(5)Std. InChIKey: VLPIATFUUWWMKC-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
human	LDLo	oral	63mg/kg (63mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: CYANOSIS GASTROINTESTINAL: NAUSEA OR VOMITING	Postgraduate Medical Journal, Supplement. Vol. 53(Suppl,
man	TDLo	oral	349mg/kg/4D-I (349mg/kg)	BLOOD: THROMBOCYTOPENIA	Annals of Internal Medicine. Vol. 100, Pg. 162, 1984.
mouse	LD50	intraperitoneal	114mg/kg (114mg/kg)	CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION)	European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 21, Pg. 370, 1986.
mouse	LD50	intravenous	23mg/kg (23mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 41, Pg. 1130, 1991.
mouse	LD50	oral	320mg/kg (320mg/kg)		Drugs under Experimental and Clinical Research. Vol. 13, Pg. 21, 1987.
rat	LD50	intravenous	41mg/kg (41mg/kg)		United States Patent Document. Vol. #5116974,