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Ethyl isonipecotate

Ethyl isonipecotate structure

CAS No:
1126-09-6
Formula:
C8H15NO2
Chemical Name:
Ethyl isonipecotate
Synonyms:
4-Piperidinecarboxylic acid,ethyl ester;Isonipecotic acid,ethyl ester;Ethyl isonipecotate;Ethyl 4-piperidinecarboxylate;4-(Ethoxycarbonyl)piperidine;4-Carboethoxypiperidine;NSC 93792;Piperidin-4-carboxylic acid ethyl ester
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

clear colorless to slightly brown liquid

Ethyl isonipecotate Basic Attributes

Molecular Weight：

157.21

Exact Mass：

157.21

BRN：

118419

EC Number：

214-416-7

NSC Number：

93792

DSSTox ID：

DTXSID90150109

HScode：

29333999

Characteristics

PSA：

38.3

XLogP3：

0.5

Appearance：

Clear colorless to slightly brown Liquid

Density：

1.02 g/mL at 25 °C(lit.)

Boiling Point：

74 °C @ Press: 1 Torr

Flash Point：

176 °F

Refractive Index：

n 20/D 1.459(lit.)

Water Solubility：

miscible

Storage Conditions：

Store below +30°C.

Vapor Pressure：

0.27mmHg at 25°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

34-36/37/38

safety instructions：

23-24/25-36-26

Marks：

C,Xi

Hazard note：

Irritant

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): 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 19 companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Ethyl isonipecotate Use and Manufacturing

Reactant for synthesis of SMN protein modulators and β-aryl and β-amino-substituted aliphatic esters by rhodium catalyzed tandem double bond migration/conjugate addition.

Computed Properties

Molecular Weight:157.21
XLogP3:0.5
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:130
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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