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Methyl isonipecotate

Methyl isonipecotate structure

CAS No:
2971-79-1
Formula:
C7H13NO2
Chemical Name:
Methyl isonipecotate
Synonyms:
METHYLISONIPECOTATE;Methylisonipecotinate;Isonipecoticacidmethyl;MethylPiperidinecarboxylate;4-(Methoxycarbonyl)piperidine;4-piperidineMethylforMate;Isonipecoticacidmethylester;METHYL4-PIPERIDINECARBOXYLATE;METHYLPIPERIDINE-4-CARBOXYLATE;Methyl-4-Piperridinecarboxylate
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Colorless liquid

Methyl isonipecotate Basic Attributes

Molecular Weight：

143.186

Exact Mass：

179.071304

HScode：

2933399090

Characteristics

PSA：

38.3

XLogP3：

-0.4

Density：

1.06

Melting Point：

50ºC

Boiling Point：

193.8°C at 760 mmHg

Flash Point：

192°F

Refractive Index：

1.465

Water Solubility：

Slightly soluble in water.

Storage Conditions：

Keep tightly closed. Keep away from heat and open flame. Store in a cool dry place.

Vapor Pressure：

0.457mmHg at 25°C

Safety Information

Packing level：

III

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S26-S36

Marks：

Xi: Irritant;

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (93.02%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 43 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Methyl isonipecotate Use and Manufacturing

Methods of Manufacturing

The substrate (1 equiv) was added to a solution of CAN (20 mol percent) in minimum amount of water (roughly 15 equiv). The reaction mixture was dissolved in dichloromethane and stirred magnetically. Acetic acid (10 equiv) was added to the solution and left to stir at rt for the required time mentioned in Table 2. Upon completion of the reaction, the solvent was evaporated under reduced pressure and worked up in the following methods. Method A: The solid residue was washed twice with petroleum ether to remove the by product trityl alcohol. The residue was then dissolved in methanol and filtered through a short pad of celite. Removal of the solvent under reduced pressure yielded the free amine. Method B: Water and acetic acid were removed from the reaction mixture in vacuo. The residue was dissolved in dry dichloromethane, followed by the addition of triethylamine (2.5 equiv) and acetic anhydride or benzoyl chloride (1.5 equiv). After the completion of the reaction, the solvent was evaporated. The residue was extracted with ethyl acetate twice. The combined organic layer was washed with water and brine and finally dried (Na2SO4). Solvent was removed under reduced pressure and the residue obtained was purified by silica gel column chromatography to afford the acylated amine.

Uses

4-Piperidinecarboxylic acid methyl ester is a an ester derivative of 4-piperidinecarboxylic acid used as a reagent in the organic synthesis of neurochemicals, antibacterials and other biologically active compounds.

Computed Properties

Molecular Weight:143.18
XLogP3:-0.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:143.094628657
Monoisotopic Mass:143.094628657
Topological Polar Surface Area:38.3
Heavy Atom Count:10
Complexity:119
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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