4,5-Dimethylisoxazol-3-amin

4,5-Dimethylisoxazol-3-amine

HCID 84148

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Grundinformationen

CAS: 13999-39-8
Standard-SMILES: Cc1onc(N)c1C
InChIKey: VPANVNSDJSUFEF-UHFFFAOYSA-N
Summenformel: C5H8N2O
Durchschnittliche Molmasse: 112,13 g/mol
Monoisotopische Masse: 112,06366288

Namen und Bezeichner

Bevorzugter Name: 4,5-Dimethylisoxazol-3-amine
IUPAC: 4,5-dimethyl-1,2-oxazol-3-amine
Lokaler Name: 4,5-Dimethylisoxazol-3-amin
Englischer Name: 3-Amino-4,5-dimethylisoxazole
Summenformel: C5H8N2O
Molmasse: 112.13

Namen und Synonyme

13999-39-84,5-Dimethylisoxazol-3-amine4,5-dimethyl-3-isoxazolamineEINECS 237-802-7DTXSID60161207RefChem:507846DTXCID8083698237-802-73-Amino-4,5-Dimethylisoxazoledimethyl-1,2-oxazol-3-amine4,5-dimethyl-1,2-oxazol-3-amine3-Isoxazolamine, 4,5-dimethyl-

Weitere Namen anzeigen

Phloroglucinol Impurity 1644,5-Dimethyl-3-aminoisoxazole3-Amino-4,5-Dimethylisooxazole(4,5-dimethylisoxazol-3-yl)amine

MFCD034115773-Amino-4,5-dimethyl isoxazole4,5-dimethylisoxazole-3-ylamine(4,5-Dimethylisoxazol-3-yl)amine; 3-Amino-4,5-dimethylisoxazole; 4,5-Dimethyl-3-aminoisoxazole; 4,5-Dimethylisoxazol-3-amine;3-Amino-4,5-dimethylisoxazolSCHEMBL1030891SCHEMBL18572644,5-dimethyl-isoxazol-3-ylamine

Datenbank-Bezeichner

CAS: 13999-39-8
PubChem CID: 84148
DTXSID: DTXSID60161207
EC Number: 237-802-7
Nikkaji: J81.704J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 52,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 86

Physikochemische Eigenschaften

Schmelzpunkt: 115 · 115-117 °C
Siedepunkt: 250 · 250.0±35.0 °C(Predicted)
Dichte: 1.118 · 1.118±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 2.26 · 2.26±0.10(Predicted)
Aggregatzustand: solid
InChI: InChI=1S/C5H8N2O/c1-3-4(2)8-7-5(3)6/h1-2H3,(H2,6,7)
InChIKey: VPANVNSDJSUFEF-UHFFFAOYSA-N
SMILES: O1C(C)=C(C)C(N)=N1
CAS Datenbank: 13999 · 13999-39-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.；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 (100%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2934999090
risk_code: 22
hazard_code: Xn
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen

Verwenden3-Amino-4,5-Dimethylisoxazole is an isoxazole derivative used in the preparation of a varitey of biologically active compounds such as selective ETA receptor antagonists.