CAS 25137-01-3 ethyl (3R)-piperidine-3-carboxylate (HCID 185582)

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Basic information

CAS: 25137-01-3
Standard SMILES: CCOC(=O)[C@@H]1CCCNC1
InChIKey: XIWBSOUNZWSFKU-SSDOTTSWSA-N
Molecular formula: C8H15NO2
Average molar mass: 157.21 g/mol
Monoisotopic mass: 157.11027872

Names & identifiers

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

Names & synonyms

ethyl (3R)-piperidine-3-carboxylate(-)-Ethyl nipecotateRefChem:593097607-565-825137-01-3(R)-ethyl piperidine-3-carboxylateEthyl (R)-nipecotate(R)-ethyl nipecotateMFCD03093637(R)-Nipecotic acid ethyl ester(R)-(-)-Nipecotic Acid Ethyl Ester(R)-Ethylnipecotate

Show more names

(R)-nipecotateTiagabine Intermediate(R)-(-)-Ethyl nipecotate(R)-1-BOC-ETHYL NIPECOTATEEthyl (3R)-piperidine-3-ca

ethyl (R)-piperidine-3-carboxylateEthyl (R)-(-)-NipecotateEthyl (R)-3-piperidinecarboxylate(R)-PIPERIDINE-3-CARBOXYLIC ACID ETHYL ESTER(R)-(-)-nipecotic acid, ethyl esterAC-6183Ethyl (R)-(-)-3-Piperidinecarboxylate3-Piperidinecarboxylic acid, ethyl ester, (3R)-

Database identifiers

CAS: 25137-01-3
PubChem CID: 185582
DTXSID: DTXSID70948001
EC Number: 607-565-8
Nikkaji: J231.781H

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

Boiling point: 110 °C · 110 °C / 20mmHg
Density: 1 · 1,02 g/cm3
refractive index: -1.5 ° · -1.5 ° (C=neat)
Flash point: 90 °C · 90 °C
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
pka: 9.35 · 9.35±0.10(Predicted)
form: clear liquid
color: Colorless to Almost colorless
InChI: InChI=1S/C8H15NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h7,9H,2-6H2,1H3/t7-/m1/s1
InChIKey: XIWBSOUNZWSFKU-SSDOTTSWSA-N
SMILES: N1CCC[C@@H](C(OCC)=O)C1
CAS DataBase Reference: 25137 · 25137-01-3(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 315 · H315-H318-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
ridadr: UN2735
hs_code: 29333990
risk_code: 36/37/38-41-37/38
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi
safety_code: 26-36/37/39-39-36
hazard_class: 8
Hazard statements: H315-H318-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications

Uses(R)-Ethyl piperidine-3-carboxylate is a reactant for synthesis of DPP-4 inhibitors, serotonin and noradrenaline reuptake inhibitors, and GABA uptake inhibitors.