5-Cyclopropyl-1,2-oxazole-3-carboxylic acid

HCID 1092113CAS 110256-15-0

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)c1cc(C2CC2)on1
InChIKey: OWMVXHFZCCPOTD-UHFFFAOYSA-N
Summenformel: C7H7NO3
Durchschnittliche Molmasse: 153,14 g/mol
Monoisotopische Masse: 153,04259308

Namen und Bezeichner

Bevorzugter Name: 5-Cyclopropyl-1,2-oxazole-3-carboxylic acid
IUPAC: 5-cyclopropyl-1,2-oxazole-3-carboxylic acid
Englischer Name: 5-Cyclopropylisoxazole-3-carboxylic aci&
Summenformel: C7H7NO3
Molmasse: 153.14

Namen und Synonyme

5-cyclopropyl-1,2-oxazole-3-carboxylic acidRefChem:535147625-717-15-Cyclopropylisoxazole-3-carboxylic acid110256-15-03-Isoxazolecarboxylic acid, 5-cyclopropyl-5-Cyclopropyl-isoxazole-3-carboxylic acidMFCD056683255-cyclopropyl-3-isoxazolecarboxylic acid5-CYCLOPROPYLISOXAZOLE-3-CARBOXYLIC ACI&F2135-05103-Isoxazolecarboxylicacid, 5-cyclopropyl-

Weitere Namen anzeigen

3-Isoxazolecarboxylicacid,5-cyclopropyl-(9CI)5-cyclopropylisoxazole-3-carboxylic acid(SALTDATA: FREE)

N-(2,6-Dimethylphenyl)-N'-[imino(methylamino)methyl]urea; 1-(2,6-Dimethylphenyl)-3-(methylamidino)urea; 1-(N-Methylamidino)-3-(2,6-dimethylphenyl)ureaSCHEMBL841342CHEMBL4128366DTXSID40360231OWMVXHFZCCPOTD-UHFFFAOYSA-NHMS1695C07SMSSF-0613630ALBB-028510

Datenbank-Bezeichner

CAS: 110256-15-0
PubChem CID: 1092113
DTXSID: DTXSID40360231
ChEMBL: CHEMBL4128366
EC Number: 625-717-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 179

Physikochemische Eigenschaften

Schmelzpunkt: 96 · 96-100 °C(lit.)
Siedepunkt: 358.1 · 358.1±30.0 °C(Predicted)
Dichte: 1.445 · 1.445
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
Aggregatzustand: solid
pka: 3.46 · 3.46±0.10(Predicted)
InChI: 1S/C7H7NO3/c9-7(10)5-3-6(11-8-5)4-1-2-4/h3-4H,1-2H2,(H,9,10)
InChIKey: OWMVXHFZCCPOTD-UHFFFAOYSA-N
SMILES: OC(=O)c1cc(on1)C2CC2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 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 41 reports by companies from 2 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

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

Verwenden5-Cyclopropylisoxazole-3-carboxylic Acid is a compound that has been used in the discovery, design and synthesis of a selective S1P3 receptor allosteric agonist (N,N-Dicyclohexyl-5-propylisoxazole-3-carboxamide).