1,2-Oxazole-5-carboxylic acid

HCID 2060599

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 21169-71-1
Standard-SMILES: O=C(O)c1ccno1
InChIKey: MIIQJAUWHSUTIT-UHFFFAOYSA-N
Summenformel: C4H3NO3
Durchschnittliche Molmasse: 113,07 g/mol
Monoisotopische Masse: 113,01129296

Namen und Bezeichner

Bevorzugter Name: 1,2-Oxazole-5-carboxylic acid
IUPAC: 1,2-oxazole-5-carboxylic acid
Englischer Name: ISOXAZOLE-5-CARBOXYLIC ACID
Summenformel: C4H3NO3
Molmasse: 113.07

Namen und Synonyme

1,2-oxazole-5-carboxylic AcidRefChem:412121673-088-7Isoxazole-5-carboxylic acid21169-71-15-isoxazolecarboxylic acidMFCD00156151isoxazole-5-carboxylicDTXSID70366185AKOS001042457CS-W000637EN300-06774

Weitere Namen anzeigen

AKOS PAO-1371BUTTPARK 27\08-415-CarboxyisoxazoleTIMTEC-BB SBB0043195-Carboxy-1,2-oxazoleIsoxazol-5-carbonsaeureIsoxazole 5-formic acidIsozole-5-carboxylic acidIsoxazol-5-carboxylic acid

ISOXAZOLE-5-CARBOXYLICACIDF2158-0308Z56943419isoxazole 5-carbisoxazole 5-carboxylic acidA815182SCHEMBL112293SCHEMBL3618206

Datenbank-Bezeichner

CAS: 21169-71-1
PubChem CID: 2060599
DTXSID: DTXSID70366185
EC Number: 673-088-7
Nikkaji: J701.457K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 8
Formalladung: 0
Komplexität: 103

Physikochemische Eigenschaften

Schmelzpunkt: 144 · 144-148 °C(lit.)
Siedepunkt: 211.74 °C · 211.74°C (rough estimate)
Dichte: 1.5808 · 1.5808 (rough estimate)
Brechungsindex: 1.4543 · 1.4543 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: Powder
pka: 2.29 · 2.29±0.10(Predicted)
Farbe: Slightly yellow
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C4H3NO3/c6-4(7)3-1-2-5-8-3/h1-2H,(H,6,7)
InChIKey: MIIQJAUWHSUTIT-UHFFFAOYSA-N
SMILES: O1C(C(O)=O)=CC=N1
CAS Datenbank: 21169 · 21169-71-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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)

Aggregated GHS information provided per 10 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-25-24-36-26
hazard_class: IRRITANT
Speicherklasse: 13 - Non Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReaction conditions were found to allow the exclusive formation of isoxazole-5-carboxylic acid derivatives by conjugate addition, in acidic medium, of hydroxylamine to β-alkoxyvinyl trichloromethyl ketone in synthesis and reactivity of isoxazoles. Isoxazole-5-carboxylic acid participates in the Synthesis and evaluation of acylguanidine FXa inhibitors. 1, 1, 1-trichloro-4-methoxy-3-penten-2-one postulated in the preparation of isoxazole-5-carboxylic acid from trichloroacetyl chloride, ethyl vinyl ether and hydroxylamine is developed in a fully saturated nitrogen atom theerefore there is no possibility of conjugation with 4- substituents.