CAS No.1838-39-7,Ethyl 4-(ethoxycarbonyl)piperidine-1-acetate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1838-39-7
Name:	Ethyl 4-(ethoxycarbonyl)piperidine-1-acetate

Formula:	C₁₂H₂₁NO₄
Molecular Weight:	243.303
Synonyms:	1-Piperidineaceticacid, 4-carboxy-, diethyl ester (7CI,8CI);1-Carbethoxymethyl-4-carbethoxypiperidine;1-Carboethoxymethyl-4-carboethoxypiperidine;NSC 100756;
EINECS:	217-412-3
Density:	1.077g/cm³
Boiling Point:	309.5 °C at 760 mmHg
Flash Point:	141 °C
PSA:	55.84000
LogP:	0.76250

Synthetic route

: 105-39-5
chloroacetic acid ethyl ester

: piperidine-4-carboxylic acid ethyl ester hydrochloride

: 1838-39-7
ethyl N-ethoxycarbonylmethyl-4-piperidinecarboxylate

Conditions

Conditions	Yield
Stage #1: piperidine-4-carboxylic acid ethyl ester hydrochloride With potassium carbonate In acetonitrile at 20℃; for 0.166667h; Stage #2: chloroacetic acid ethyl ester In acetonitrile at 20℃; for 5.5h;	93.1%

: 1126-09-6
4-carbethoxypiperidine

: 105-39-5
chloroacetic acid ethyl ester

: 1838-39-7
ethyl N-ethoxycarbonylmethyl-4-piperidinecarboxylate

Conditions

Conditions	Yield
With potassium carbonate

: 1570-45-2
isonicotinic acid ethylester

: 1838-39-7
ethyl N-ethoxycarbonylmethyl-4-piperidinecarboxylate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: Raney nickel; dioxane / 175 - 180 °C / 91938.4 Torr / Hydrogenation 2: K2CO3 View Scheme

: 1838-39-7
ethyl N-ethoxycarbonylmethyl-4-piperidinecarboxylate

: 3731-38-2
3-Quinuclidinone

Conditions

Conditions	Yield
With potassium; toluene anschliessend mit konz. Salzsaeure;
With potassium ethoxide; toluene anschliessend mit konz. Salzsaeure;

: 1838-39-7
ethyl N-ethoxycarbonylmethyl-4-piperidinecarboxylate

: 34286-16-3
2-ethoxycarbonyl-3-quinuclidinone

Conditions

Conditions	Yield
With potassium ethoxide; toluene
With potassium tert-butylate In toluene for 4.5h; Dieckmann Condensation; Reflux; Inert atmosphere;

: 1838-39-7
ethyl N-ethoxycarbonylmethyl-4-piperidinecarboxylate

: 99169-54-7
3-(3-oxo-quinuclidin-2-yl)-propionitrile

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: potassium ethylate; toluene / anschliessend mit konz. Salzsaeure 2: methanol. KOH; tert-butyl alcohol View Scheme

: 1838-39-7
ethyl N-ethoxycarbonylmethyl-4-piperidinecarboxylate

: 105788-47-4
2,2-bis-(2-cyano-ethyl)-quinuclidin-3-ol

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: potassium ethylate; toluene / anschliessend mit konz. Salzsaeure 2: tert-butyl alcohol; acrylonitrile; methanol. KOH 3: LiAlH4; diethyl ether; benzene / 65 - 70 °C View Scheme

: 1838-39-7
ethyl N-ethoxycarbonylmethyl-4-piperidinecarboxylate

: 100705-63-3
3,3'-(3-oxo-quinuclidine-2,2-diyl)-di-propionitrile

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: potassium ethylate; toluene / anschliessend mit konz. Salzsaeure 2: tert-butyl alcohol; acrylonitrile; methanol. KOH View Scheme

: 1838-39-7
ethyl N-ethoxycarbonylmethyl-4-piperidinecarboxylate

: 3,3'-(3-oxo-quinuclidine-2,2-diyl)-di-propionic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: potassium ethylate; toluene / anschliessend mit konz. Salzsaeure 2: tert-butyl alcohol; acrylonitrile; methanol. KOH 3: acetic acid; concentrated aqueous HCl View Scheme

: 1838-39-7
ethyl N-ethoxycarbonylmethyl-4-piperidinecarboxylate

: 100-76-5
Quinuclidine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: potassium; toluene / anschliessend mit konz. Salzsaeure 2: hydrazine hydrate; sodium ethylate; ethanol / 175 °C View Scheme

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Specification

The Ethyl 4-(ethoxycarbonyl)piperidine-1-acetate with the cas number 1838-39-7 is also called 1-Carbethoxymethyl-4-carbethoxypiperidine. Both the systematic name and IUPAC name are ethyl 1-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate. Its EINECS registry number is 217-412-3. The molecular formula is C₁₂H₂₁NO₄.

The properties of the chemical are: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.65; (4)ACD/LogD (pH 7.4): 1.7; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 11.09; (7)ACD/KOC (pH 5.5): 16.67; (8)ACD/KOC (pH 7.4): 187.11; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.466; (14)Molar Refractivity: 62.57 cm³; (15)Molar Volume: 225.7 cm³; (16)Polarizability: 24.8×10^-24cm³; (17)Surface Tension: 36.9 dyne/cm; (18)Enthalpy of Vaporization: 55.02 kJ/mol; (19)Vapour Pressure: 0.000637 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)CN1CCC(C(=O)OCC)CC1
(2)InChI: InChI=1/C12H21NO4/c1-3-16-11(14)9-13-7-5-10(6-8-13)12(15)17-4-2/h10H,3-9H2,1-2H3
(3)InChIKey: OBXXSRPAQLOXJN-UHFFFAOYAW