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| CAS No.: | 1454-53-1 |
|---|---|
| Name: | Ethyl 1-benzyl-4-oxo-3-piperidinecarboxylate hydrochloride |
| Molecular Structure: | |
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| Formula: | C15H20ClNO3 |
| Molecular Weight: | 297.782 |
| Synonyms: | 3-Piperidinecarboxylicacid, 4-oxo-1-(phenylmethyl)-, ethyl ester, hydrochloride (9CI);Nipecoticacid, 1-benzyl-4-oxo-, ethyl ester, hydrochloride (6CI,7CI,8CI);Ethyl1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride;N-Benzyl-3-carbethoxy-4-piperidone hydrochloride; |
| EINECS: | 215-929-9 |
| Melting Point: | 160-170 °C |
| Boiling Point: | 379.7 °C at 760 mmHg |
| Flash Point: | 183.4 °C |
| Solubility: | very faint turbidity in hot Water |
| Appearance: | pink to cream powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26-36 |
| PSA: | 46.61000 |
| LogP: | 2.38060 |
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- 24424-99-5
di-tert-butyl dicarbonate
- 1454-53-1
ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride
- 98977-34-5
1-tert-butyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate
| Conditions | Yield |
|---|---|
| Stage #1: ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride With hydrogen; palladium 10% on activated carbon In ethanol at 20℃; under 760.051 Torr; for 15h; Stage #2: di-tert-butyl dicarbonate With triethylamine In ethanol at 20℃; for 16h; | 100% |
| With hydrogen; triethylamine In ethanol | 85% |
| With hydrogen; palladium(II) hydroxide; triethylamine In ethanol under 2585.81 Torr; for 4h; | 82% |
| Stage #1: ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride With sodium hydrogencarbonate In ethyl acetate for 1h; Stage #2: di-tert-butyl dicarbonate With hydrogen; palladium 10% on activated carbon In ethyl acetate under 2585.81 Torr; for 24h; |
| Conditions | Yield |
|---|---|
| In methanol at 50℃; for 1h; Inert atmosphere; | 100% |
- 1454-53-1
ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride
- 4644-61-5
ethyl 4-piperidone-3-carboxylate hydrochloride
| Conditions | Yield |
|---|---|
| With hydrogen; palladium on activated charcoal In ethanol; water under 2280 Torr; for 24h; Ambient temperature; | 99% |
| With Pd(OH)2/C; hydrogen In methanol; dichloromethane at 22℃; under 3750.38 Torr; for 48h; | 99% |
| With palladium 10% on activated carbon; hydrogen In ethanol for 7h; Heating; | 98.2% |
- 1454-53-1
ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride
- 70336-83-3
methyl 4-amino-1-benzyl-1,2,5,6-tetrahydropyridine-3-carboxylate
| Conditions | Yield |
|---|---|
| With ammonium acetate In ethanol at 20℃; for 1h; | 99% |
- 1454-53-1
ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride
- 4451-85-8
1-acetyl-4-oxo-piperidine-3-carboxylic acid ethyl ester
| Conditions | Yield |
|---|---|
| With acetic anhydride In pyridine; ethyl acetate | 97% |
- 1454-53-1
ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride With sodium hydroxide In diethyl ether; water at 20℃; Stage #2: In water at 30℃; for 12h; | 95% |
- 1454-53-1
ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride
- 67848-59-3
4-piperidone-3-carboxylic acid ethyl ester
| Conditions | Yield |
|---|---|
| With ammonium formate; palladium on activated charcoal In ethanol for 1h; Heating; | 92% |
| With hydrogen; palladium 10% on activated carbon In ethanol at 20℃; under 3000.3 - 3750.38 Torr; for 3h; |
- 1454-53-1
ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride
- 41276-30-6
C9H14O3NC6H5
| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate In dichloromethane for 1h; | 92% |
| With sodium hydrogencarbonate In dichloromethane for 1h; | 92% |
| With sodium carbonate In water for 1h; | 90% |
| With sodium hydrogencarbonate In dichloromethane; water |
- 3473-63-0
formamidine acetic acid
- 1454-53-1
ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride
- 62458-96-2
7-benzyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
| Conditions | Yield |
|---|---|
| With sodium methylate In methanol for 2h; Heating / reflux; | 90% |
- 1454-53-1
ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride
- 938181-21-6
6-benzyl-2-(2-methoxy-phenyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
| Conditions | Yield |
|---|---|
| Stage #1: 2-Methoxy-benzamidine With sodium methylate In 1,4-dioxane; methanol at 0℃; for 0.25h; Stage #2: ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride In 1,4-dioxane; methanol for 2h; Heating / reflux; | 87% |
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Specification
This chemical is called 3-Piperidinecarboxylicacid, 4-oxo-1-(phenylmethyl)-, ethyl ester, hydrochloride (1:1), and its systematic name is ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride (1:1). With the molecular formula of C15H20ClNO3, its CAS registry number is 1454-53-1. Additionally, its product categories are Pharmacetical; Piperidine Derivative; API intermediates; Building Blocks; Heterocyclic Building Blocks; Piperidones; Pharmaceutical Intermediates.
Other characteristics of the 3-Piperidinecarboxylicacid, 4-oxo-1-(phenylmethyl)-, ethyl ester, hydrochloride (1:1) can be summarised as followings: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.27; (4)ACD/LogD (pH 7.4): 1.83; (5)ACD/BCF (pH 5.5): 3.98; (6)ACD/BCF (pH 7.4): 14.41; (7)ACD/KOC (pH 5.5): 64.24; (8)ACD/KOC (pH 7.4): 232.65; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 46.61 Å2; (13)Flash Point: 183.4 °C; (14)Enthalpy of Vaporization: 62.78 kJ/mol; (15)Boiling Point: 379.7 °C at 760 mmHg; (16)Vapour Pressure: 5.74E-06 mmHg at 25°C.
Uses of this chemical: The 3-Piperidinecarboxylicacid, 4-oxo-1-(phenylmethyl)-, ethyl ester, hydrochloride (1:1) could react with acetic acid-(2,3-dihydro-benzofuran-6-yl ester), and obtain the C21H19NO3*ClH. This reaction needs the reagent of hydrogen chloride, and the solvent of acetic acid. The yield is 75 %. In addition, this reaction should be taken for 5 days at the ambient temperature.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: Cl.O=C2CCN(Cc1ccccc1)CC2C(=O)OCC
2.InChI: InChI=1/C15H19NO3.ClH/c1-2-19-15(18)13-11-16(9-8-14(13)17)10-12-6-4-3-5-7-12;/h3-7,13H,2,8-11H2,1H3;1H
3.InChIKey: YPFMNHZRNXPYBG-UHFFFAOYAP