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(+)-Ethyl nipecotate

(+)-Ethyl nipecotate structure

CAS No:
37675-18-6
Formula:
C8H15NO2
Chemical Name:
(+)-Ethyl nipecotate
Synonyms:
3-Piperidinecarboxylic acid,ethyl ester,(3S)-;3-Piperidinecarboxylic acid,ethyl ester,(S)-;(S)-Ethyl nipecotate;(+)-Ethyl nipecotate;Ethyl (S)-3-piperidinecarboxylate;(S)-(+)-Ethyl nipecotate;Ethyl (3S)-piperidine-3-carboxylate;Ethyl (3S)-3-piperidinecarboxylate;(S)-(+)-Nipecotic acid ethyl ester;3-Piperidinecarboxylic acid ethyl ester (3S)-
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Colorless liquid

(+)-Ethyl nipecotate Basic Attributes

Molecular Weight：

157.213

Exact Mass：

157.21

DSSTox ID：

DTXSID10191110

HScode：

2933399090

Characteristics

PSA：

38.3

XLogP3：

0.1

Density：

1.0±0.1 g/cm3

Flash Point：

90.6±0.0 °C

Refractive Index：

1.449

Safety Information

Transport codes：

NA 1993 / PGIII

wgk germany：

hazard class code：

R36/37/38

safety instructions：

26-36/37/39-39-36

Marks：

Xi: Irritant;

Precautionary statement(s)：

P280-P305 + P351 + P338

Hazard Statements：

H318

GHS Classification：

|Danger|H318 (95.35%): Causes serious eye damage [Danger Serious eye damage/eye irritation]|P280, P305+P351+P338, and P310|Aggregated GHS information provided by 43 companies from 5 notifications to the ECHA C&L Inventory.

(+)-Ethyl nipecotate Use and Manufacturing

Ethyl nipecotate (70.16 g, 0.446 mmol) and D-tartaric acid (67 g, 1.0 eq) were dissolved in hot 95percent EtOH (350 mL). The resulting solution was cooled to room temperature and filtered and the crystals washed with ice-cold 95percent EtOH. The crystals were then recrystallized from 95percent EtOH (550 mL) to give the tartrate salt (38.5 g, 56percent yield). The salt (38.5 g) was dissolved in water (300 mL) and cooled to 0° C. before neutralizing with 3M NaOH. The solution was extracted with CH2Cl2 (5.x.100 mL) and the combined organics dried over Na2SO4 and concentrated under reduced pressure to give a clear oil (19.0 g, 89percent yield). CIMS: MH+=158

Computed Properties

Molecular Weight:157.21
XLogP3:0.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:157.110278721
Monoisotopic Mass:157.110278721
Topological Polar Surface Area:38.3
Heavy Atom Count:11
Complexity:136
Defined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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