CAS No.41621-49-2,Ciclopirox ethanolamine Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	41621-49-2
Name:	Ciclopirox ethanolamine
Article Data:	1

Formula:	C₁₂H₁₇NO₂^.C₂H₇NO
Molecular Weight:	268.356
Synonyms:	2(1H)-Pyridinone, 6-cyclohexyl-1-hydroxy-4-methyl-, compd. with 2-aminoethanol (1:1);Batrafen;HOE 296;Ciclopiroxolamine;Ciclopiroxethanolamine salt;6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridone, 2-aminoethanol salt;2-aminoethanol; 6-cyclohexyl-1-hydroxy-4-methyl-pyridin-2-one;6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridon, 2-aminoethanol-salz [German];6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridone compound with 2-aminoethanol (1:1);6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridone ethanolamine salt;Loprox (TN);Loprox;Ciclopirox ethanolamine salt (1:1);Prestwick_785;6-Cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one, compound with 2-aminoethanol (1:1);Ciclopirox olamine (JAN/USP);Ciclopiroxolamin;Ciclopirox olamine;Batrafen;Ciclopiroxol amine;2 (1H)-Pyridinone, 6-cyclohexyl-1-hydroxy-4-methyl-, compd. with 2-aminoethanol (1:1);
EINECS:	255-464-9
Density:	0.41g/cm3 at 25℃
Melting Point:	144 °C
Boiling Point:	350 °C at 760 mmHg
Flash Point:	165.5 °C
Appearance:	White or pale yellow crystalline powder
Hazard Symbols:	Xi, Xn
Risk Codes:	36/37/38-42/43-20/22
Safety:	26-36-22
PSA:	88.48000
LogP:	2.07940

Synthetic route

: 29342-05-0
CICLOPIROX

: 141-43-5
ethanolamine

: 41621-49-2
cyclopirox olamine

Conditions

Conditions	Yield
In ethyl acetate at 50℃; for 0.5h;

: 541-47-9
3-Methylbutenoic acid

: 41621-49-2
cyclopirox olamine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: sulfuric acid / 5 h / Reflux 2.1: aluminum (III) chloride / dichloromethane / 3 h / Reflux 2.2: 20 h / 20 - 30 °C 2.3: 1 h / 20 °C 3.1: ethyl acetate / 0.5 h / 50 °C View Scheme

: 98-89-5
Cyclohexanecarboxylic acid

: 41621-49-2
cyclopirox olamine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: pyridine; thionyl chloride / 3 h / Reflux 2.1: aluminum (III) chloride / dichloromethane / 3 h / Reflux 2.2: 20 h / 20 - 30 °C 2.3: 1 h / 20 °C 3.1: ethyl acetate / 0.5 h / 50 °C View Scheme

: 41621-49-2
cyclopirox olamine

: 29342-05-0
CICLOPIROX

Conditions

Conditions	Yield
With hydrogenchloride In water	84%
With hydrogenchloride In water; ethyl acetate	84%

: 41621-49-2
cyclopirox olamine

: di-tert-butyl (((6-cyclohexyl-4-methyl-2-oxopyridin-1(2H)-yl)oxy)methyl) phosphate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: hydrogenchloride / water 2: sodium hydride / 2.5 h / 0 - 20 °C View Scheme
Multi-step reaction with 2 steps 1: hydrogenchloride / water; ethyl acetate 2: sodium hydride / mineral oil / 2.5 h / 0 - 20 °C View Scheme

: 41621-49-2
cyclopirox olamine

: ((6-cyclohexyl-4-methylpyridin-1(2H)-yl)oxy)methyl phosphate disodium salt

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: hydrogenchloride / water 2: sodium hydride / N,N-dimethyl-formamide / 1.5 h / 0 - 20 °C 3: palladium on activated charcoal; hydrogen / tetrahydrofuran View Scheme
Multi-step reaction with 3 steps 1: hydrogenchloride / water 2: sodium hydride / 2.5 h / 0 - 20 °C 3: sodium carbonate / water; acetonitrile View Scheme
Multi-step reaction with 4 steps 1: hydrogenchloride / water 2: sodium hydride / N,N-dimethyl-formamide / 1.5 h / 0 - 20 °C 3: palladium on activated charcoal; hydrogen / tetrahydrofuran 4: sodium cation View Scheme
Multi-step reaction with 4 steps 1: hydrogenchloride / water 2: sodium hydride / 2.5 h / 0 - 20 °C 3: sodium carbonate / water; acetonitrile 4: sodium cation View Scheme
Multi-step reaction with 5 steps 1: hydrogenchloride / water 2: sodium hydride / 2.5 h / 0 - 20 °C 3: sodium carbonate / water; acetonitrile 4: sodium carbonate / water; acetonitrile 5: sodium cation View Scheme

: 41621-49-2
cyclopirox olamine

: ((6-cyclohexyl-4-methylpyridin-1(2H)-yl)oxy)methyl dihydrogen phosphate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: hydrogenchloride / water 2: sodium hydride / N,N-dimethyl-formamide / 1.5 h / 0 - 20 °C 3: palladium on activated charcoal; hydrogen / tetrahydrofuran View Scheme
Multi-step reaction with 3 steps 1: hydrogenchloride / water 2: sodium hydride / 2.5 h / 0 - 20 °C 3: sodium carbonate / water; acetonitrile View Scheme
Multi-step reaction with 4 steps 1: hydrogenchloride / water 2: sodium hydride / 2.5 h / 0 - 20 °C 3: sodium carbonate / water; acetonitrile 4: sodium carbonate / water; acetonitrile View Scheme

: 41621-49-2
cyclopirox olamine

: tert-butyl (((6-cyclohexyl-4-methylpyridin-1(2H)-yl)oxy)methyl) hydrogen phosphate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: hydrogenchloride / water 2: sodium hydride / 2.5 h / 0 - 20 °C 3: sodium carbonate / water; acetonitrile View Scheme

: 41621-49-2
cyclopirox olamine

: dibenzyl (((6-cyclohexyl-4-methyl-2-oxopyridin-1(2H)-yl)oxy)methyl) phosphate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: hydrogenchloride / water 2: sodium hydride / N,N-dimethyl-formamide / 1.5 h / 0 - 20 °C View Scheme
Multi-step reaction with 2 steps 1: hydrogenchloride / water; ethyl acetate 2: sodium hydride / mineral oil; N,N-dimethyl-formamide / 1.5 h / 0 - 20 °C View Scheme

: 41621-49-2
cyclopirox olamine

A: ((6-cyclohexyl-4-methylpyridin-1(2H)-yl)oxy)methyl dihydrogen phosphate

B: ((6-cyclohexyl-4-methylpyridin-1(2H)-yl)oxy)methyl phosphate disodium salt

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: hydrogenchloride / water; ethyl acetate 2: sodium hydride / mineral oil / 2.5 h / 0 - 20 °C 3: tetrahydrofuran; dichloromethane / 2 h / 20 °C View Scheme
Multi-step reaction with 3 steps 1: hydrogenchloride / water; ethyl acetate 2: sodium hydride / mineral oil; N,N-dimethyl-formamide / 1.5 h / 0 - 20 °C 3: palladium on activated charcoal; hydrogen / tetrahydrofuran / 3 h / 20 °C View Scheme

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Specification

The IUPAC name of Ciclopirox ethanolamine is 2-aminoethanol; 6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one. With the CAS registry number 41621-49-2, it is also named as Batrafen. The product's classification codes are Antifungal; Drug / Therapeutic Agent. Besides, it is used as anti-infective, which should be stored in sealed, cool and dry place. In addition, its molecular formula is C₁₂H₁₇NO₂^.C₂H₇NO and molecular weight is 268.35.

The other characteristics of Ciclopirox ethanolamine can be summarized as: (1)EINECS: 255-464-9; (2)ACD/LogP: 2.59; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.51; (5)ACD/LogD (pH 7.4): 1.4; (6)ACD/BCF (pH 5.5): 46.09; (7)ACD/BCF (pH 7.4): 3.58; (8)ACD/KOC (pH 5.5): 515.41; (9)ACD/KOC (pH 7.4): 40.03; (10)#H bond acceptors: 3; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 2; (13)Polar Surface Area: 29.54 Å²; (14)Flash Point: 165.5 °C; (15)Melting Point: 144 °C; (16)Enthalpy of Vaporization: 68.85 kJ/mol; (17)Boiling Point: 350 °C at 760 mmHg; (18)Vapour Pressure: 2.71E-06 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is harmful by inhalation and if swallowed. It is also may cause sensitization by inhalation and skin contact.. Please do not breathe dust. Moreover, it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C1/C=C(\C=C(/N1O)C2CCCCC2)C.OCCN
(2)InChI: InChI=1/C12H17NO2.C2H7NO/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;3-1-2-4/h7-8,10,15H,2-6H2,1H3;4H,1-3H2
(3)InChIKey: MBRHNTMUYWQHMR-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C12H17NO2.C2H7NO/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;3-1-2-4/h7-8,10,15H,2-6H2,1H3;4H,1-3H2
(5)Std. InChIKey: MBRHNTMUYWQHMR-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	83mg/kg (83mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Oyo Yakuri. Pharmacometrics. Vol. 9, Pg. 57, 1975.
mouse	LD50	intravenous	71mg/kg (71mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Oyo Yakuri. Pharmacometrics. Vol. 9, Pg. 57, 1975.
mouse	LD50	oral	1740mg/kg (1740mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 8, Pg. 107, 1977.
mouse	LD50	subcutaneous	1730mg/kg (1730mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 8, Pg. 107, 1977.
rabbit	LD50	oral	> 3065mg/kg (3065mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 31, Pg. 1328, 1981.
rat	LD50	intraperitoneal	146mg/kg (146mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Oyo Yakuri. Pharmacometrics. Vol. 9, Pg. 57, 1975.
rat	LD50	intravenous	72mg/kg (72mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 8, Pg. 107, 1977.
rat	LD50	oral	2350mg/kg (2350mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 8, Pg. 107, 1977.
rat	LD50	subcutaneous	> 2500mg/kg (2500mg/kg)		Drugs in Japan Vol. -, Pg. 510, 1995.