L-Proline, ethyl ester

HCID 79888

Notes Reactions

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Basic information

CAS: 5817-26-5
Standard SMILES: CCOC(=O)[C@@H]1CCCN1
InChIKey: QPNJHVDIRZNKOX-LURJTMIESA-N
Molecular formula: C7H13NO2
Average molar mass: 143.18 g/mol
Monoisotopic mass: 143.09462866

Names & identifiers

Preferred name: L-Proline, ethyl ester
IUPAC: ethyl (2S)-pyrrolidine-2-carboxylate
English name: ethyl (2S)-pyrrolidine-2-carboxylate
Molecular formula: C7H13NO2
Molecular weight: 143.18

Names & synonyms

5817-26-5Ethyl L-prolinateL-Proline, ethyl esterL-proline ethyl esterDTXSID90206897RefChem:797387DTXCID20129388811-101-1(S)-Ethyl pyrrolidine-2-carboxylateethyl (2S)-pyrrolidine-2-carboxylateProline ethyl esterMFCD11656706

Show more names

Pro-oet(-)-L-Proline ethyl esterEthyl (2S)-2-pyrrolidinecarboxylate

Vildagliptin Impurity 77ethyl (s)-pyrrolidine-2-carboxylateethyl prolinateProline, ethyl ester(S)-Ethylpyrrolidine-2-carboxylate(-)-ethyl prolinate(S)(-)-ethyl prolinate(-)-(S)-Ethyl prolinate

Database identifiers

CAS: 5817-26-5
PubChem CID: 79888
DTXSID: DTXSID90206897
EC Number: 811-101-1
Nikkaji: J132.731C

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 125

Physicochemical properties

Boiling point: 83 °C/17mmHg · 83°C/17mmHg(lit.)
Density: 1.031 · 1.031±0.06 g/cm3(Predicted)
refractive index: 1.448 to · 1.4480 to 1.4520
storage temp.: 2 · Storage temp. 2-8°C
pka: 8.23 · 8.23±0.10(Predicted)
Appearance: Light yellow to light brown Liquid
InChI: 1S/C7H13NO2/c1-2-10-7(9)6-4-3-5-8-6/h6,8H,2-5H2,1H3/t6-/m0/s1
InChIKey: QPNJHVDIRZNKOX-LURJTMIESA-N
SMILES: N1[C@@H](CCC1)C(=O)OCC
UNSPSC Code: 12352100 · 12352100
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
WGK Germany: 3 · WGK 3
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 2Eye Dam. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H227 (50%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.