2-(3-Methyl-1,2-oxazol-5-yl)acetic acid

HCID 4195532CAS 19668-85-0

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Grundinformationen

Standard-SMILES: Cc1cc(CC(=O)O)on1
InChIKey: POEFJFLAFQWOTL-UHFFFAOYSA-N
Summenformel: C6H7NO3
Durchschnittliche Molmasse: 141,12 g/mol
Monoisotopische Masse: 141,04259308

Namen und Bezeichner

Bevorzugter Name: 2-(3-Methyl-1,2-oxazol-5-yl)acetic acid
IUPAC: 2-(3-methyl-1,2-oxazol-5-yl)acetic acid
Englischer Name: 3-Methyl-5-isoxazoleacetic acid 98
Summenformel: C6H7NO3
Molmasse: 141.12

Namen und Synonyme

2-(3-methyl-1,2-oxazol-5-yl)acetic acidRefChem:455711628-134-019668-85-02-(3-methylisoxazol-5-yl)acetic acid3-Methyl-5-isoxazoleacetic acid3-Methylisoxazole-5-acetic Acid2-(3-methyl-isoxazol-5-yl)-acetic acidMFCD01863539(3-methyl-1,2-oxazol-5-yl)acetic acid3-METHYL-5-ISOXAZOLEACETIC ACID 985-Isoxazoleacetic acid, 3-methyl-

Weitere Namen anzeigen

(3-Methylisoxazol-5-yl)acetic acid3-Methyl-5-isoxazoleacetic acid 985-(Carboxymethyl)-3-methylisoxazole3-Methyl-5-isoxazoleacetic acid 98%2-(3-methyl-1,2-oxazol-5-yl)acetic acid - [M71950]

5-IsoxazoleacetUPCMLD00X19668-85-0:001SCHEMBL62513-Methylisoxazole-5-aceticAcidCHEMBL3108872DTXSID204006693-methyl-5-isoxazole acetic acidPOEFJFLAFQWOTL-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 19668-85-0
PubChem CID: 4195532
DTXSID: DTXSID20400669
ChEMBL: CHEMBL3108872
EC Number: 628-134-0

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 137

Physikochemische Eigenschaften

Schmelzpunkt: 101 · 101-104 °C (lit.)
Siedepunkt: 306.7 · 306.7±27.0 °C(Predicted)
Dichte: 1.292 · 1.292±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.7 · 3.70±0.10(Predicted)
Aggregatzustand: Fine Crystalline Powder or Needle-Like Crystals
Farbe: White, darkens on exposure to light
InChI: InChI=1S/C6H7NO3/c1-4-2-5(10-7-4)3-6(8)9/h2H,3H2,1H3,(H,8,9)
InChIKey: POEFJFLAFQWOTL-UHFFFAOYSA-N
SMILES: O1C(CC(O)=O)=CC(C)=N1

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 41 reports by companies from 4 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: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Methyl-5-isoxazoleacetic acid may be used as a reagent in the solid phase synthesis of von Hippel-Lindau protein (VHL) ligands. It may also be used to prepare (N-(4-chlorophenyl)-α-[[(4-chlorophenyl)amino]methylene]-3-methyl-5-isoxazoleacetamide).