4-Methyl-1,2,5-oxadiazole-3-carboxylic acid

HCID 314768CAS 58677-34-2

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Grundinformationen

Standard-SMILES: Cc1nonc1C(=O)O
InChIKey: GAIAHHRZVGJYQW-UHFFFAOYSA-N
Summenformel: C4H4N2O3
Durchschnittliche Molmasse: 128,09 g/mol
Monoisotopische Masse: 128,02219199

Namen und Bezeichner

Bevorzugter Name: 4-Methyl-1,2,5-oxadiazole-3-carboxylic acid
IUPAC: 4-methyl-1,2,5-oxadiazole-3-carboxylic acid
Englischer Name: 4-methyl-1,2,5-oxadiazole-3-carboxylic acid
Summenformel: C4H4N2O3
Molmasse: 128.09

Namen und Synonyme

4-methyl-1,2,5-oxadiazole-3-carboxylic acidDTXSID00310934RefChem:524867DTXCID00262060675-516-858677-34-24-Methylfurazan-3-carboxylic acid4-Methyl-furazan-3-carboxylic acidMFCD00461519NSC234497SCHEMBL261709NSC-234497

Weitere Namen anzeigen

4-methyl-1,2,5-oxadiazole-3-carboxylic acid - [M87030]4-methyl-1,2,5-oxadiazole-3-carboxylic acid(SALTDATA: FREE)

SY0792004-methyl-1,2,5-oxadiazole-3-carboxylicacidCS-0099433EN300-75674S122901,2,5-oxadiazole-3-carboxylic acid, 4-methyl-4-?Methyl-?1,?2,?5-?oxadiazole-?3-?carboxylic AcidFT-0677184

Datenbank-Bezeichner

CAS: 58677-34-2
PubChem CID: 314768
DTXSID: DTXSID00310934
EC Number: 675-516-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 76,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 127

Physikochemische Eigenschaften

Schmelzpunkt: 74 °C · 74 °C
Siedepunkt: 286.5 · 286.5±32.0 °C(Predicted)
Dichte: 1.464 · 1.464±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: Acetone (Sparingly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 2.34 · 2.34±0.32(Predicted)
Farbe: White to Off-White
InChI: InChI=1S/C4H4N2O3/c1-2-3(4(7)8)6-9-5-2/h1H3,(H,7,8)
InChIKey: GAIAHHRZVGJYQW-UHFFFAOYSA-N
SMILES: O1N=C(C)C(C(O)=O)=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；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, 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 4 reports by companies from 4 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 (25%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Sicherheitsdaten

hs_code: 2934999090
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

Verwenden4-Methyl-1,2,5-oxadiazole-3-carboxylic Acid is a reactant in the preparation of a novel glycogen synthase kinase-3β Inhibitor which may be used in the treatment of bipolar disorder, treating mania and depression.