Dimethyl-1,3-oxazole-5-carboxylic acid

HCID 1132979CAS 2510-37-4

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Grundinformationen

Standard-SMILES: Cc1nc(C)c(C(=O)O)o1
InChIKey: JLSFKHJNJFXGAB-UHFFFAOYSA-N
Summenformel: C6H7NO3
Durchschnittliche Molmasse: 141,12 g/mol
Monoisotopische Masse: 141,04259309

Namen und Bezeichner

Bevorzugter Name: Dimethyl-1,3-oxazole-5-carboxylic acid
IUPAC: 2,4-dimethyl-1,3-oxazole-5-carboxylic acid
Englischer Name: 2,4-dimethyl-1,3-oxazole-5-carboxylic acid
Summenformel: C6H7NO3
Molmasse: 141.12

Namen und Synonyme

dimethyl-1,3-oxazole-5-carboxylic acidRefChem:588437813-279-62510-37-42,4-dimethyloxazole-5-carboxylic acid2,4-dimethyl-1,3-oxazole-5-carboxylic acid2,4-Dimethyl-oxazole-5-carboxylic acid5-Oxazolecarboxylic acid, 2,4-dimethyl-MFCD060110902,4-dimethyl-5-oxazolecarboxylic acidDTXSID303606442,4-dimethyloxazole-5-carboxylicacid

Weitere Namen anzeigen

EOS-61011AKOS A0602-0416OTAVA-BB 7118560799UKRORGSYN-BB BBV-1566222,4-DIMETHYL-OXAZOLE-5-CARBOXYLICACID（WS200105）2,4-dimethyl-1,3-oxazole-5-carboxylic acid(SALTDATA: FREE)

AS-19590SY192463EN300-93519Z3354424702,4-Dimethyl-1,3-oxazole-5-carboxylic Acid; 2,4-Dimethyloxazole-5-carboxylic Acid; 5-Carboxy-2,4-dimethyloxazoleA50952,4-DimSCHEMBL286999

Datenbank-Bezeichner

CAS: 2510-37-4
PubChem CID: 1132979
DTXSID: DTXSID30360644
EC Number: 813-279-6

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 148

Physikochemische Eigenschaften

Schmelzpunkt: 247 °C · 247 °C (decomp)
Siedepunkt: 278.5 · 278.5±20.0 °C(Predicted)
Dichte: 1.276 · 1.276±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly, Heated)
Aggregatzustand: Solid
pka: 3.62 · 3.62±0.10(Predicted)
Farbe: Off-White to Pale Beige
InChI: InChI=1S/C6H7NO3/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9)
InChIKey: JLSFKHJNJFXGAB-UHFFFAOYSA-N
SMILES: O1C(C(O)=O)=C(C)N=C1C
CAS Datenbank: 2510 · 2510-37-4

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)；Acute Tox. 4 (33.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (66.7%)；Acute Tox. 4 (33.3%)；STOT SE 3 (100%)

Sicherheitsdaten

hs_code: 2934999090
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

Verwenden2,4-Dimethyl-5-oxazolecarboxylic Acid is a useful synthetic intermediate. It is used as a reagent to synthesize human phosphodiesterases (PDE) 5 inhibitor sildenafil analogs as trypanosomal PDE inhibitors.