CAS No.550-99-2,2-(1-Naphthylmethyl)-2-imidazoline hydrochloride Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	550-99-2
Name:	2-(1-Naphthylmethyl)-2-imidazoline hydrochloride
Article Data:	2

Formula:	C₁₄H₁₄N₂^.HCl
Molecular Weight:	246.739
Synonyms:	1H-Imidazole,4,5-dihydro-2-(1-naphthalenylmethyl)-, monohydrochloride (9CI);2-Imidazoline,2-(1-naphthylmethyl)-, monohydrochloride (8CI);Naphazoline hydrochloride(6CI);2-(1-Naphthylmethyl)-2-imidazoline hydrochloride;2-(a-Naphthylmethyl)-2-imidazoline hydrochloride;Ak-Con;Albalon;Allerest Eye Drops;Coldan;Degest 2;Iridina Due;Naphazoline chloride;Naphcon;Niazol;Ocumethyl;Opcon;Privine (American);Privine hydrochloride;Rhinantin;Rhinoperd;Sanorin-Spofa;Strictylon;Stricylon;Vasocon;
EINECS:	208-989-2
Density:	1.15 g/cm³
Melting Point:	254-260 °C
Boiling Point:	440.5 °C at 760 mmHg
Flash Point:	220.2 °C
Solubility:	water: 170 g/L (20 °C)
Appearance:	white crystalline powder
Hazard Symbols:	T,Xn
Risk Codes:	25-23/24/25-20/21/22
Safety:	45-36/37/39-24/25
Transport Information:	UN 2811 6.1/PG 2
PSA:	24.39000
LogP:	2.95040

Synthetic route

: 835-31-4
naphazoline

: 550-99-2
naphazoline hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In acetonitrile at 20℃; Solvent; Large scale;	92.33%
With hydrogenchloride In acetone at 5℃; for 0.5h; pH=1; Temperature; Reflux;

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Specification

The IUPAC name of Niazol is 2-(naphthalen-1-ylmethyl)-4,5-dihydro-1H-imidazole hydrochloride. With the CAS registry number 550-99-2, it is also named as Naphazoline. The product's categorie is Adrenoceptor. It is white crystalline powder which is soluble in ethanol, slightly soluble in chloroform, insoluble in benzene and ether. This product is vasoconstrictor drug. When heated to decomposition it emits very toxic fumes of NO_x and HCl.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.88; (4)ACD/LogD (pH 7.4): 1.94; (5)ACD/BCF (pH 5.5): 5.25; (6)ACD/BCF (pH 7.4): 5.94; (7)ACD/KOC (pH 5.5): 30.82; (8)ACD/KOC (pH 7.4): 34.89; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Flash Point: 220.2 °C; (13)Enthalpy of Vaporization: 67.07 kJ/mol; (14)Boiling Point: 440.5 °C at 760 mmHg; (15)Vapour Pressure: 1.52E-07 mmHg at 25°C; (16)Rotatable Bond Count: 2; (17)Exact Mass: 246.092376; (18)MonoIsotopic Mass: 246.092376; (19)Topological Polar Surface Area: 24.4; (20)Heavy Atom Count: 17; (21)Complexity: 272.

Preparation of Niazol: The condensation and cyclization of ethylenediamine and α-naphthylacetic acid to get 2-(1-naphthylmethyl) imidazoline (C₁₄H₁₄N₂, [CAS NO.835-31-4]), and then salifing to obtain Niazol. Adding α-naphthylacetic acid and ethylenediamine into the reaction pot, stirring and heating to 120 °C for 1 hour, then heating to 130 °C for 1 hour. Distilling out ethylenediamine and water, collecting 180-240 °C (1.33-4 kPa) fractions to get 2-(1- naphthylmethyl) imidazoline. Then dissolved in the mixture of acetone and ethanol, leading to hydrogen chloride gas in the 10-12 °C to salify, then we can obtain Niazol crystals.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed, so people should avoid contact with skin and eyes. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
1. SMILES:Cl.N\1=C(\NCC/1)Cc2cccc3c2cccc3
2. InChI:InChI=1/C14H14N2.ClH/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14;/h1-7H,8-10H2,(H,15,16);1H

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
child	TDLo	oral	2uL/kg (0.002mL/kg)	VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Japanese Journal of Toxicology. Vol. 9, Pg. 295, 1996.
mouse	LD50	intraperitoneal	50mg/kg (50mg/kg)		European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 28, Pg. 761, 1993.
mouse	LD50	intravenous	16500ug/kg (16.5mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Journal of Pharmacology and Experimental Therapeutics. Vol. 113, Pg. 341, 1955.
mouse	LD50	subcutaneous	170mg/kg (170mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 280, 1946.
rabbit	LD50	intramuscular	950ug/kg (0.95mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 284, 1946.
rabbit	LD50	intravenous	800ug/kg (0.8mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 284, 1946.
rabbit	LD50	oral	50mg/kg (50mg/kg)	LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Schweizerische Medizinische Wochenschrift. Vol. 71, Pg. 554, 1941.
rabbit	LD50	subcutaneous	4mg/kg (4mg/kg)	LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Schweizerische Medizinische Wochenschrift. Vol. 71, Pg. 554, 1941.
rat	LD50	intraperitoneal	50mg/kg (50mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 284, 1946.
rat	LD50	intravenous	6mg/kg (6mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Journal of Pharmacology and Experimental Therapeutics. Vol. 113, Pg. 341, 1955.
rat	LD50	subcutaneous	200mg/kg (200mg/kg)	LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Schweizerische Medizinische Wochenschrift. Vol. 71, Pg. 554, 1941.