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CAS No.: | 41621-49-2 |
---|---|
Name: | Ciclopirox ethanolamine |
Article Data: | 1 |
Molecular Structure: | |
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 |
Conditions | Yield |
---|---|
In ethyl acetate at 50℃; for 0.5h; |
3-Methylbutenoic acid
cyclopirox olamine
Conditions | Yield |
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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 |
Cyclohexanecarboxylic acid
cyclopirox olamine
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 |
cyclopirox olamine
CICLOPIROX
Conditions | Yield |
---|---|
With hydrogenchloride In water | 84% |
With hydrogenchloride In water; ethyl acetate | 84% |
cyclopirox olamine
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 |
cyclopirox olamine
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 |
cyclopirox olamine
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 |
cyclopirox olamine
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 |
cyclopirox olamine
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 |
cyclopirox olamine
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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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. |