CAS 5006-62-2 Ethyl nipecotate (HCID 98969)

Overview

RN given refers to cpd without isomeric designation

Names & identifiers

Preferred name: Ethyl nipecotate
IUPAC: ethyl piperidine-3-carboxylate
English name: Ethyl nipecotate
Molecular formula: C8H15NO2
Molecular weight: 157.21

Names & synonyms

Ethyl nipecotate5006-62-2Nipecotic acid ethyl esterDTXSID301316669RefChem:596383DTXCID50219847225-681-3Ethyl piperidine-3-carboxylate71962-74-8Ethyl 3-piperidinecarboxylate3-piperidinecarboxylic acid ethyl esterMFCD00005991

Show more names

nipecotateNSC 158451ETHYL NIPECOATEETHYL NIPCOTATEEthyl nipicotateethylenipecotate

3-piperidinecarboxylic acid, ethyl esterPiperidine-3-carboxylic acid ethyl esterETHYLPiperidine-3-carboxylate3-ethoxycarbonylpiperidinAKOS000119413NSC-158451ethylnipecotateEN300-20335

Database identifiers

CAS: 5006-62-2、71962-74-8
PubChem CID: 98969
DTXSID: DTXSID301316669
ChEMBL: CHEMBL348637
UNII: KM2VNQ6LJQ
EC Number: 225-681-3、276-211-9
Nikkaji: J27.972B

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 136

Physicochemical properties

Melting point: 165 · 165-167 °C
Boiling point: 102 · 102-104 °C/7 mmHg (lit.)
Density: 1.012 g/mL · 1.012 g/mL at 25 °C (lit.)
vapor pressure: 7.78 Pa · 7.78Pa at 25℃
refractive index: 20 · n20/D 1.460(lit.)
Flash point: 195 °F · 195 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
pka: 9.35 · 9.35±0.10(Predicted)
form: Liquid
color: Clear colorless to yellow-brown
Specific Gravity: 1.011 · 1.011.012
Water Solubility: miscible
Sensitive: Air Sensitive
BRN: 118388 · 118388
InChI: 1S/C8H15NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h7,9H,2-6H2,1H3
InChIKey: XIWBSOUNZWSFKU-UHFFFAOYSA-N
SMILES: CCOC(=O)C1CCCNC1
LogP: 1.15 · 1.15
CAS DataBase Reference: 5006 · 5006-62-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi,C
Risk Statements: 36 · 36/37/38-34-20/21/22
Safety Statements: 26 · 26-36/37/39-45-36-24/25-23
RIDADR: 2735 · UN2735
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29339900 · 29339900
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

Hazard information

Regulatory Information · 2 items

Status: Active Update: 05-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23132

Status: Active Update: 24-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21974

Hazard Classes and Categories · 2 items

Skin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN2735
hs_code: 29339900
risk_code: 36/37/38-34-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,C
hazard_note: Irritant
safety_code: 26-36/37/39-45-36-24/25-23
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

UsesEthyl Nipecotate is used in the synthesis of cyanothiophene inhibitors of peptidoglycan biosynthesis.

UsesEthyl nipecotate was used in the synthesis of:α,α′-bis[3-(N,N-diethylcarbamoyl)-piperidino]-p-xylene2-amino-4-thiazolyl derivative of 3-(iso-propyl-3-piperidinyl)phenol