4-Methyl-1,3-oxazole-5-carboxylic acid

HCID 292311CAS 2510-32-9

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Grundinformationen

Standard-SMILES: Cc1ncoc1C(=O)O
InChIKey: ZIXUNDOOBLSXPE-UHFFFAOYSA-N
Summenformel: C5H5NO3
Durchschnittliche Molmasse: 127,1 g/mol
Monoisotopische Masse: 127,02694302

Namen und Bezeichner

Bevorzugter Name: 4-Methyl-1,3-oxazole-5-carboxylic acid
IUPAC: 4-methyl-1,3-oxazole-5-carboxylic acid
Englischer Name: 4-METHYL-1,3-OXAZOLE-5-CARBOXYLIC ACID
Summenformel: C5H5NO3
Molmasse: 127.1

Namen und Synonyme

4-methyl-1,3-oxazole-5-carboxylic acidDTXSID00303366RefChem:524889DTXCID30254498800-361-12510-32-94-Methyloxazole-5-carboxylic acid5-oxazolecarboxylic acid, 4-methyl-4-methyl-5-oxazolecarboxylic acidMFCD015710704-methyl-oxazole-5-carboxylic acid4-Methoxyoxazole-5-carboxylicAcid

Weitere Namen anzeigen

4-Methyl-oxazol-5-carboxylic acid4-Methyloxazole-5-carboxylicAcid>4-Methyloxazole-5-carboxylic acid 97%4-Methyl-1,3-oxazole-5-carboxylic acid 95%4-Methyl-1,3-oxazole-5-carboxylic acid ,97%

4-Methoxyoxazole-5-carboxylic AcidNSC158017SCHEMBL354015oxazole, 5-carboxy-4-methyl-SCHEMBL2440211CHEMBL4447127SCHEMBL122309494-methyloxazole-5-carboxylicacid

Datenbank-Bezeichner

CAS: 2510-32-9
PubChem CID: 292311
DTXSID: DTXSID00303366
ChEMBL: CHEMBL4447127
EC Number: 800-361-1
Nikkaji: J2.366.874B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 125

Physikochemische Eigenschaften

Schmelzpunkt: 239 °C · 239 °C
Siedepunkt: 267.3 · 267.3±20.0 °C(Predicted)
Dichte: 1.348 · 1.348±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
Aggregatzustand: powder to crystal
pka: 2.09 · 2.09±0.31(Predicted)
Farbe: White to Gray to Brown
InChI: 1S/C5H5NO3/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)
InChIKey: ZIXUNDOOBLSXPE-UHFFFAOYSA-N
SMILES: Cc1ncoc1C(O)=O
CAS Datenbank: 2510 · 2510-32-9

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (20%)

Sicherheitsdaten

wgk: 3
hs_code: 29349990
risk_code: 22-36/37/38
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 22-26-36/37/39
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Methoxyoxazole-5-carboxylic Acid is used in the synthesis of highly selective α4β2-Nicotinic acetylcholine receptor agonists used in the treatment of cognitive disorders. It is also used in the synthesis of small molecule human FPR1 receptor antagonists.