Ethyl (2S)-2-ethoxy-3-(4-hydroxyphenyl)propanoate

HCID 9816147

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Basic information

CAS: 222555-06-8
Standard SMILES: CCOC(=O)[C@H](Cc1ccc(O)cc1)OCC
InChIKey: NEJJCKFYYBEQRQ-LBPRGKRZSA-N
Molecular formula: C13H18O4
Average molar mass: 238.28 g/mol
Monoisotopic mass: 238.12050906

Names & identifiers

Preferred name: Ethyl (2S)-2-ethoxy-3-(4-hydroxyphenyl)propanoate
IUPAC: ethyl (2S)-2-ethoxy-3-(4-hydroxyphenyl)propanoate
English name: (S)-2-ETHOXY-3-(4-HYDROXY-PHENYL)-PROPIONIC ACID ETHYL ESTER
Molecular formula: C13H18O4
Molecular weight: 238.28

Names & synonyms

222555-06-8ethyl (2S)-2-ethoxy-3-(4-hydroxyphenyl)propanoateDTXSID50431204RefChem:341721DTXCID60382036(S)-ethyl 2-ethoxy-3-(4-hydroxyphenyl)propanoate(S)-2-Ethoxy-3-(4-hydroxy-phenyl)-propionic acid ethyl esterMFCD06796580Ethyl (S)-2-Ethoxy-3-(4-hydroxyphenyl)propionate(2S)-2-ethoxy-3-(4-hydroxy-phenyl)-propionic acid ethyl esterethyl (S)-2-ethoxy-3-(4-hydroxyphenyl)propanoateBenzenepropanoic acid, alpha-ethoxy-4-hydroxy-, ethyl ester, (alphaS)-

Show more names

(S)-Ethyl 2-ethoxy-3-(4-hydroxyphenyl)propanoate - [E92091]Benzenepropanoic acid, α-ethoxy-4-hydroxy-, ethyl ester, (αS)-Benzenepropanoic acid, .alpha.-ethoxy-4-hydroxy-, ethyl ester, (.alpha.S)-

(s)-2-ethoxy-3-(4-hydroxyphenyl)propionic acid ethyl ester5F93VWE3FJ(S)-Ethyl2-ethoxy-3-(4-hydroxyphenyl)propanoateSCHEMBL977513SCHEMBL3965096(S)-2-ethoxy-3-(4-hydroxyphenyl)propanoic acid ethyl esterAKOS016014937AS-37399

Database identifiers

CAS: 222555-06-8
PubChem CID: 9816147
DTXSID: DTXSID50431204
UNII: 5F93VWE3FJ
EC Number: 675-850-4
Nikkaji: J2.197.264I

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 17
Formal charge: 0
Complexity: 221

Physicochemical properties

Boiling point: 367.3 · 367.3±27.0 °C(Predicted)
Density: 1.116 · 1.116±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 9.75 · 9.75±0.15(Predicted)
Appearance: White to yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501

Chemistry & industry

Applications · 1 item

UsesEthyl (S)-2-Ethoxy-3-(4-hydroxyphenyl)propionate, is an intermediate in the synthesis of glitazars, novel Thiophene substituted oxazole containing α-ethoxy phenylpropanoic acid derivatives, as very potent PPARα/γ dual agonist demonstrating potent antidiabetic and lipid lowering activity at a very low dose.