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| CAS No.: | 58859-46-4 |
|---|---|
| Name: | Ethyl 4-amino-1-piperidinecarboxylate |
| Article Data: | 6 |
| Molecular Structure: | |
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|
|
| Formula: | C8H16N2O2 |
| Molecular Weight: | 172.227 |
| Synonyms: | 1-(Ethoxycarbonyl)-4-aminopiperidine;1-Carbethoxy-4-aminopiperidine;4-Amino-1-(ethoxycarbonyl)piperidine;4-Aminopiperidine-1-carboxylicacid ethyl ester;[1-(Ethoxycarbonyl)piperidin-4-yl]amine; |
| EINECS: | 261-472-3 |
| Density: | 1.082 g/cm3 |
| Boiling Point: | 256.483 °C at 760 mmHg |
| Flash Point: | 78.333 °C |
| Solubility: | >500 g/L (20 °C) in water |
| Appearance: | clear colorless to light yellow liquid |
| Hazard Symbols: |
 Xi,  Xn
|
| Risk Codes: | 36/38-36/37/38-22 |
| Safety: | 26-36 |
| PSA: | 55.56000 |
| LogP: | 1.20420 |
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Specification
The IUPAC name of this product is ethyl 4-aminopiperidine-1-carboxylate. With the CAS registry number 58859-46-4, it is also named as 1-piperidinecarboxylic acid, 4-amino-, ethyl ester. The product's categories are piperidines, piperidones, piperazines; piperidine; (intermediates of norastemizole hcl); building blocks; heterocyclic building blocks; piperidines. Furthermore, it is clear colorless to light yellow liquid which is sensitive to air.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.07; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.486; (13)Molar Refractivity: 45.76 cm3; (14)Molar Volume: 159.2 cm3; (15)Polarizability: 18.14×10-24 cm3; (16)Surface Tension: 39.9 dyne/cm; (17)Enthalpy of Vaporization: 49.4 kJ/mol; (18)Vapour Pressure: 0.0154 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 172.121178; (21)MonoIsotopic Mass: 172.121178; (22)Topological Polar Surface Area: 55.6; (23)Heavy Atom Count: 12.
Preparation of Ethyl 4-aminopiperidine-1-carboxylate: It can be obtained by 4-oxo-piperidine-1-carboxylic acid ethyl ester with Ti(O-i-Pr)4, NH4Cl, Et3N and NaBH4 in the solvent ethanol at 20 °C. The time of this reaction which is Addition//Reduction is 11 hour(s)//7 hour(s), respectively. The yield is 87%.
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Uses of Ethyl 4-aminopiperidine-1-carboxylate: It is used as intermediate in organic synthetic and pharmaceutical synthesis. And it also can be used in the synthesis of domperidone. In addition, it can react with 2,4-dichloro-1-nitro-benzene to get 4-(5-chloro-2-nitro-phenylamino)-piperidine-1-carboxylic acid ethyl ester. This reaction needs reagent Na2CO3 and KI at temperature of 28 °C. The reaction time is 160 hours. The yield is 45%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. And it is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES: O=C(OCC)N1CCC(N)CC1;
2. InChI: InChI=1/C8H16N2O2/c1-2-12-8(11)10-5-3-7(9)4-6-10/h7H,2-6,9H2,1H3.