CAS No.263769-22-8,(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid methyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	263769-22-8
Name:	(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid methyl ester
Article Data:	6

Formula:	C₁₄H₁₈ClNO₂
Molecular Weight:	267.755
Synonyms:	(3R,4S)-4-(4-Chlorophenyl)-1-methylpiperidine-3-carboxylic acid methyl ester;
Density:	1.157g/cm³
Boiling Point:	343.5 °C at 760 mmHg
Flash Point:	161.5 °C
PSA:	29.54000
LogP:	2.48620

Synthetic route

: 214335-16-7
(-)-Methyl 4β-(4-chlorophenyl)-1-methylpiperidine-3β-carboxylate

: 263769-22-8
(+)-methyl 4β-(4-chlorophenyl)-1-methylpiperidine-3α-carboxylate

Conditions

Conditions	Yield
With sodium methylate In methanol epimerization; Heating;	100%
With sodium methylate In methanol for 24h; Heating;	86%
With sodium methylate In methanol at 60℃; for 6h;

: 63-75-2
arecoline

: 873-77-8
(4-chlorphenyl)magnesium bromide

: 263769-22-8
(+)-methyl 4β-(4-chlorophenyl)-1-methylpiperidine-3α-carboxylate

Conditions

Conditions	Yield
Stage #1: arecoline; (4-chlorphenyl)magnesium bromide In diethyl ether at -10℃; Addition; Stage #2: With O,O'-dibenzoyl-L-tartaric acid Racemate resolution; Further stages.;

: 63-75-2
arecoline

: 263769-22-8
(+)-methyl 4β-(4-chlorophenyl)-1-methylpiperidine-3α-carboxylate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 56 percent / diethyl ether / 0.5 h / -10 °C 3: 86 percent / NaOMe / methanol / 24 h / Heating View Scheme
Multi-step reaction with 3 steps 1: tert-butyl methyl ether; diethyl ether / 3 h / -20 - -5 °C / Inert atmosphere 2: O,O'-dibenzoyl-L-tartaric acid / methanol / 0.5 h / 60 - 65 °C 3: sodium methylate / methanol / 6 h / 60 °C View Scheme

: 873-77-8
(4-chlorphenyl)magnesium bromide

(+-)-2-hydroxy-1-phenyl-propan-1-one: (+-)-2-hydroxy-1-phenyl-propan-1-one

: 263769-22-8
(+)-methyl 4β-(4-chlorophenyl)-1-methylpiperidine-3α-carboxylate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 56 percent / diethyl ether / 0.5 h / -10 °C 3: 86 percent / NaOMe / methanol / 24 h / Heating View Scheme

: (±)-methyl 4β-(4-chlorophenyl)-1-methylpiperidine-3β-carboxylate

: 263769-22-8
(+)-methyl 4β-(4-chlorophenyl)-1-methylpiperidine-3α-carboxylate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 2: 86 percent / NaOMe / methanol / 24 h / Heating View Scheme
Multi-step reaction with 2 steps 1: O,O'-dibenzoyl-L-tartaric acid / methanol / 0.5 h / 60 - 65 °C 2: sodium methylate / methanol / 6 h / 60 °C View Scheme

: methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate

: 263769-22-8
(+)-methyl 4β-(4-chlorophenyl)-1-methylpiperidine-3α-carboxylate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: lithium diisopropyl amide / tetrahydrofuran / 2 h / -70 °C / Inert atmosphere 2: O,O'-dibenzoyl-L-tartaric acid / methanol / 0.5 h / 60 - 65 °C 3: sodium methylate / methanol / 6 h / 60 °C View Scheme

: 873-77-8
(4-chlorphenyl)magnesium bromide

: 263769-22-8
(+)-methyl 4β-(4-chlorophenyl)-1-methylpiperidine-3α-carboxylate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: tert-butyl methyl ether; diethyl ether / 3 h / -20 - -5 °C / Inert atmosphere 2: O,O'-dibenzoyl-L-tartaric acid / methanol / 0.5 h / 60 - 65 °C 3: sodium methylate / methanol / 6 h / 60 °C View Scheme

: 263769-22-8
(+)-methyl 4β-(4-chlorophenyl)-1-methylpiperidine-3α-carboxylate

: 263769-24-0
(+)-4β-(4-Chlorophenyl)-3α-(hydroxymethyl)-1-methylpiperidine

Conditions

Conditions	Yield
With lithium aluminium tetrahydride In tetrahydrofuran at 20℃;	92%
With lithium aluminium tetrahydride In tetrahydrofuran	92%
Stage #1: (+)-methyl 4β-(4-chlorophenyl)-1-methylpiperidine-3α-carboxylate With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; Stage #2: With water; ammonium chloride In tetrahydrofuran	92%
With lithium aluminium tetrahydride In tetrahydrofuran for 1h; Ambient temperature;	84%
With lithium aluminium tetrahydride In tetrahydrofuran

: 118493-85-9, 117771-39-8, 1141922-26-0
acetamide oxime

: 263769-22-8
(+)-methyl 4β-(4-chlorophenyl)-1-methylpiperidine-3α-carboxylate

: (3R,4S)-4-(4-Chloro-phenyl)-1-methyl-3-(3-methyl-[1,2,4]oxadiazol-5-yl)-piperidine

Conditions

Conditions	Yield
With molecular sieve; sodium hydride In tetrahydrofuran Heating;	74%

: 263769-22-8
(+)-methyl 4β-(4-chlorophenyl)-1-methylpiperidine-3α-carboxylate

: (3R,4S)-4-(4-chlorophenyl)piperidine-3-carboxylic acid methyl ester

Conditions

Conditions	Yield
Stage #1: (+)-methyl 4β-(4-chlorophenyl)-1-methylpiperidine-3α-carboxylate With carbonochloridic acid 1-chloro-ethyl ester; N,N,N',N'-tetramethyl-1,8-diaminonaphthalene In dichloromethane for 1.5h; Heating; Stage #2: In methanol for 1h; Heating; Further stages.;	67%

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Specification

The systematic name of (3R,4S)-4-(4-Chlorophenyl)-1-methylpiperidine-3-carboxylic acid methyl ester is methyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate. With the CAS registry number 263769-22-8, it is also named as 3-Piperidinecarboxylicacid, 4-(4-chlorophenyl)-1-methyl-, methyl ester, (3R,4S)-. The product's molecular formula is C₁₄H₁₈ClNO₂ and its molecular weight is 267.75.

The other characteristics of (3R,4S)-4-(4-Chlorophenyl)-1-methylpiperidine-3-carboxylic acid methyl ester can be summarized as: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.03; (4)ACD/LogD (pH 7.4): 1.66; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 6.61; (7)ACD/KOC (pH 5.5): 1.54; (8)ACD/KOC (pH 7.4): 75.26; (9)H bond acceptors: 3; (10)H bond donors: 0; (11)Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 71.62 cm³; (15)Molar Volume: 231.2 cm³; (16)Polarizability: 28.39×10^-24cm³; (17)Surface Tension: 39.4 dyne/cm; (18)Density: 1.157 g/cm³; (19)Flash Point: 161.5 °C; (20)Enthalpy of Vaporization: 58.74 kJ/mol; (21)Boiling Point: 343.5 °C at 760 mmHg; (22)Vapour Pressure: 7.01E-05 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
SMILES:Clc1ccc(cc1)[C@@H]2[C@@H](C(=O)OC)CN(C)CC2
InChI:InChI=1/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m1/s1
InChIKey:GDFVYUDIAQQDTA-OLZOCXBDBP
Std. InChI:InChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m1/s1
Std. InChIKey:GDFVYUDIAQQDTA-OLZOCXBDSA-N