4-(4-Methoxyphenyl)buttersure

4-(4-Methoxyphenyl)butyric acid

HCID 78280CAS 4521-28-2

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Grundinformationen

Standard-SMILES: COc1ccc(CCCC(=O)O)cc1
InChIKey: LZHMNCJMXQKSBY-UHFFFAOYSA-N
Summenformel: C11H14O3
Durchschnittliche Molmasse: 194,23 g/mol
Monoisotopische Masse: 194,09429431

Namen und Bezeichner

Bevorzugter Name: 4-(4-Methoxyphenyl)butyric acid
IUPAC: 4-(4-methoxyphenyl)butanoic acid
Lokaler Name: 4-(4-Methoxyphenyl)buttersure
Englischer Name: 4-(4-Methoxyphenyl)butyric acid
Summenformel: C11H14O3
Molmasse: 194.23

Namen und Synonyme

4-(4-Methoxyphenyl)butyric acidEINECS 224-849-3NSC 407553DTXSID80196435RefChem:514334DTXCID90118926224-849-34521-28-24-(4-Methoxyphenyl)butanoic acidBenzenebutanoic acid, 4-methoxy-MFCD000044044-Methoxybenzenebutanoic acid

Weitere Namen anzeigen

4-(4-Methoxyphenyl)b4-methoxyphenylbutyricacid4-Methoxybenzenebutyric acid4-(4-Methoxyphenyl)butyricaci4-(p-methoxyphenyl)butyricacidAllisartan Isoproxil Impurity 22

butanoic acid, 4-(4-methoxyphenyl)-NSC-407553AC-3356M2037Q634095794-(4-Methoxyphenyl) Butyric Acid4-(4-Methoxyphenyl)butyricacid2-naph

Datenbank-Bezeichner

CAS: 4521-28-2
PubChem CID: 78280
DTXSID: DTXSID80196435
ChEMBL: CHEMBL2437107
UNII: ZTB8R8QC7J
EC Number: 224-849-3
Nikkaji: J136.415D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 5
Schwere Atome: 14
Formalladung: 0
Komplexität: 171

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesFusion temperature

LogP2.33

Physikochemische Eigenschaften

Schmelzpunkt: 56 · 56-59 °C (lit.)
Siedepunkt: 196 °C · 196 °C / 10mmHg
Dichte: 1.116 · 1.116±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Slightly soluble in methanol. Insoluble in chloroform.
Aggregatzustand: Powder
pka: 4.76 · 4.76±0.10(Predicted)
Farbe: Cream to slightly yellow
Wasserlöslichkeit: 994.9 g/L · 994.9g/L(37 ºC)
BRN: 2416568 · 2416568
InChI: InChI=1S/C11H14O3/c1-14-10-7-5-9(6-8-10)3-2-4-11(12)13/h5-8H,2-4H2,1H3,(H,12,13)
InChIKey: LZHMNCJMXQKSBY-UHFFFAOYSA-N
SMILES: C1(CCCC(O)=O)=CC=C(OC)C=C1
LogP: 2.33 · 2.33
CAS Datenbank: 4521 · 4521-28-2(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-(4-Methoxyphenyl)butyric acid(4521-28-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 31-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20914

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

Sicherheitsdaten

wgk: 3
hs_code: 29189900
safety_code: 22-24/25
Speicherklasse: 13 - Non Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden4-(4-Methoxyphenyl)butyric acid on demethylation with pyridinium hydrochloride affords 4-hydroxyphenylbutyric acid, a key starting material for the synthesis of preclinical candidate LY518674.