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CAS No.: | 115-46-8 |
---|---|
Name: | alpha,alpha-Diphenyl-4-piperidinomethanol |
Article Data: | 15 |
Molecular Structure: | |
Formula: | C18H21NO |
Molecular Weight: | 267.371 |
Synonyms: | 4-(Diphenylhydroxymethyl)piperidine;4-(Hydroxydiphenylmethyl)piperidine;Ataractan;Azacyclonol;Calmeran;Diphenyl-4-piperidylmethanol;Frenoton;MDL 4829;MER 17;Psychosan;a-(4-Piperidyl)benzhydrol;g-Pipradol; |
EINECS: | 204-092-5 |
Density: | 1.103 g/cm3 |
Melting Point: | 160-163 °C |
Boiling Point: | 445.5 °C at 760 mmHg |
Flash Point: | 142 °C |
Appearance: | white to light beige crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 24/25 |
PSA: | 32.26000 |
LogP: | 3.25090 |
α,α-diphenyl-1-(phenylmethyl)-4-piperidinemethanol
C18H21NO
Conditions | Yield |
---|---|
With hydrogen; palladium on activated charcoal In ethanol at 70℃; under 2585.7 Torr; | 99% |
palladium In ethanol |
N-acetyl-α,α-diphenyl-4-piperidinemethanol
C18H21NO
Conditions | Yield |
---|---|
With hydrogenchloride In ethanol; water at 65 - 97℃; for 12h; | 95% |
C18H21NO
Conditions | Yield |
---|---|
With hydrogen; palladium(II) hydroxide In methanol at 10 - 20℃; under 258.581 Torr; for 5h; Reagent/catalyst; Autoclave; | 95% |
benzyl 4-(hydroxydiphenylmethyl)-piperidine-1-carboxylate
C18H21NO
Conditions | Yield |
---|---|
With hydrogen; acetic acid; palladium on activated charcoal In ethanol at 25℃; under 3102.89 Torr; for 2.5h; Hydrogenolysis; | 88% |
ethyl 4-(hydroxydiphenylmethyl)piperidine-1-carboxylate
C18H21NO
Conditions | Yield |
---|---|
With potassium hydroxide In ethanol for 24h; Heating; | 75% |
In ethanol for 24h; Reflux; Inert atmosphere; Alkaline conditions; | 75% |
Conditions | Yield |
---|---|
With acetic acid; platinum Hydrogenation; | |
Multi-step reaction with 5 steps 1: acetone / 20 °C 2: sodium tetrahydroborate / methanol / 4 h / 20 °C 3: cyclohexanol / 2 h / Reflux 4: potassium carbonate / chloroform / 20 °C 5: ethanol / 24 h / Reflux; Inert atmosphere; Alkaline conditions View Scheme | |
Multi-step reaction with 3 steps 1: acetonitrile / Reflux 2: potassium borohydride / methanol / 3 h / 10 - 20 °C 3: hydrogen; palladium(II) hydroxide / methanol / 5 h / 10 - 20 °C / 258.58 Torr / Autoclave View Scheme | |
Multi-step reaction with 3 steps 1: acetonitrile / Reflux 2: lithium borohydride / methanol / 3 h / 10 - 20 °C 3: hydrogen; palladium(II) hydroxide / methanol / 5 h / 10 - 20 °C / 258.58 Torr / Autoclave View Scheme |
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: 99 percent / triethylamine / tetrahydrofuran; H2O / 2 h / 25 °C 2: 73 percent / tetrahydrofuran / 0.83 h / -20 - 20 °C 3: 88 percent / acetic acid; hydrogen / Pd/C / ethanol / 2.5 h / 25 °C / 3102.89 Torr View Scheme |
1-benzyl 4-ethyl piperidine-1,4-dicarboxylate
C18H21NO
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 73 percent / tetrahydrofuran / 0.83 h / -20 - 20 °C 2: 88 percent / acetic acid; hydrogen / Pd/C / ethanol / 2.5 h / 25 °C / 3102.89 Torr View Scheme |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 70 percent / K2CO3 / CH2Cl2 / Ambient temperature 2: 75 percent / 50percent KOH / ethanol / 24 h / Heating View Scheme | |
Multi-step reaction with 2 steps 1: potassium carbonate / chloroform / 20 °C 2: ethanol / 24 h / Reflux; Inert atmosphere; Alkaline conditions View Scheme |
(1,2,3,6-tetrahydro-1-methylpyridin-4-yl)diphenylmethanol
C18H21NO
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: 85 percent / Ra-Ni / various solvent(s) / 2 h / Heating 2: 70 percent / K2CO3 / CH2Cl2 / Ambient temperature 3: 75 percent / 50percent KOH / ethanol / 24 h / Heating View Scheme | |
Multi-step reaction with 3 steps 1: cyclohexanol / 2 h / Reflux 2: potassium carbonate / chloroform / 20 °C 3: ethanol / 24 h / Reflux; Inert atmosphere; Alkaline conditions View Scheme |
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The alpha,alpha-Diphenyl-4-piperidinomethanol, with the CAS registry number 115-46-8, is also known as Azacyclonol. It belongs to the product categories of Pharmaceutical Intermediates; Chemical intermediate for Fexofenadine HCl; Intermediatesoffexofenadine. Its EINECS number is 204-092-5. This chemical's molecular formula is C18H21NO and molecular weight is 267.37. What's more, its systematic name is Diphenyl(4-piperidinyl)methanol. Its classification code is Drug / Therapeutic Agent. This chemical is the intermediates of Fexofenadine hydrochloride.
Physical properties of alpha,alpha-Diphenyl-4-piperidinomethanol are: (1)ACD/LogP: 2.736; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.36; (4)ACD/LogD (pH 7.4): 0.07; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.59; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 32.26 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 81.078 cm3; (15)Molar Volume: 242.242 cm3; (16)Polarizability: 32.142×10-24cm3; (17)Surface Tension: 44.87 dyne/cm; (18)Density: 1.104 g/cm3; (19)Flash Point: 142.033 °C; (20)Enthalpy of Vaporization: 74.14 kJ/mol; (21)Boiling Point: 445.491 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation of alpha,alpha-Diphenyl-4-piperidinomethanol: this chemical can be prepared by 4-(Hydroxy-diphenyl-methyl)-1-ethoxycarbonyl-piperidin by heating. This reaction will need reagent 50% KOH and solvent ethanol with the reaction time of 24 hours. The yield is about 75%.
Uses of alpha,alpha-Diphenyl-4-piperidinomethanol: it can be used to produce (1-Methyl-[4]piperidyl)-diphenyl-methanol. It will need reagent NaBH4. The yield is about 94%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When using it, you must avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(c1ccccc1)(c2ccccc2)C3CCNCC3
(2)Std. InChI: InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2
(3)Std. InChIKey: ZMISODWVFHHWNR-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 220mg/kg (220mg/kg) | Psychopharmacology Service Center, Bulletin. Vol. 2, Pg. 17, 1963. | |
mouse | LD50 | intravenous | 177mg/kg (177mg/kg) | Psychopharmacology Service Center, Bulletin. Vol. 2, Pg. 17, 1963. | |
mouse | LD50 | oral | 650mg/kg (650mg/kg) | Psychopharmacology Service Center, Bulletin. Vol. 2, Pg. 17, 1963. | |
mouse | LD50 | subcutaneous | 350mg/kg (350mg/kg) | Psychopharmacology Service Center, Bulletin. Vol. 2, Pg. 17, 1963. |