5-Methylisoxazole-4-carboxylic acid

HCID 1425240

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Grundinformationen

CAS: 42831-50-5
Standard-SMILES: Cc1oncc1C(=O)O
InChIKey: VQBXUKGMJCPBMF-UHFFFAOYSA-N
Summenformel: C5H5NO3
Durchschnittliche Molmasse: 127,1 g/mol
Monoisotopische Masse: 127,02694302

Namen und Bezeichner

Bevorzugter Name: 5-Methylisoxazole-4-carboxylic acid
IUPAC: 5-methyl-1,2-oxazole-4-carboxylic acid
Englischer Name: 5-Methyl-4-isoxazolecarboxylic acid
Summenformel: C5H5NO3
Molmasse: 127.1

Namen und Synonyme

5-Methylisoxazole-4-carboxylic acid42831-50-5Leflunomide Impurity DBL2Q213Q2M4-Isoxazolecarboxylic acid, 5-methyl-Leflunomide impurity D [EP]DTXSID20195503EC 700-400-1LEFLUNOMIDE IMPURITY D [EP IMPURITY]LEFLUNOMIDE IMPURITY D (EP IMPURITY)Leflunomide impurity, 5-methylisoxazole-carboxylic acid-(USP)Leflunomide impurity, 5-methylisoxazole-carboxylic acid-[USP]

Weitere Namen anzeigen

TIMTEC-BB SBB005909Lefluonamide Impurity DLeflunomide impurities1343Methylisoxazole-4-carboxylic5-Methyl-4-isoxazolecarboxyl5-METHYLISOXAZOLE-4-CARBOXYLIC5-methylisoxazole-4-formic acid

LEFLUNOMIDE IMPURITY, 5-METHYLISOXAZOLE-CARBOXYLIC ACID-(USP IMPURITY)LEFLUNOMIDE IMPURITY, 5-METHYLISOXAZOLE-CARBOXYLIC ACID-[USP IMPURITY]RefChem:537293DTXCID90117994700-400-15-Methyl-4-isoxazolecarboxylic acid5-methyl-1,2-oxazole-4-carboxylic acidLeflunomide EP Impurity D

Datenbank-Bezeichner

CAS: 42831-50-5
PubChem CID: 1425240
DTXSID: DTXSID20195503
ChEMBL: CHEMBL1213609
UNII: BL2Q213Q2M
EC Number: 700-400-1
Nikkaji: J396.793J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 125

Physikochemische Eigenschaften

Schmelzpunkt: 144 · 144-148 °C(lit.)
Siedepunkt: 308.3 · 308.3±22.0 °C(Predicted)
Dichte: 1.348 · 1.348±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 2.85 · 2.85±0.25(Predicted)
Farbe: White to Pale Brown
BRN: 116000 · 116000
InChI: 1S/C5H5NO3/c1-3-4(5(7)8)2-6-9-3/h2H,1H3,(H,7,8)
InChIKey: VQBXUKGMJCPBMF-UHFFFAOYSA-N
SMILES: Cc1oncc1C(O)=O
CAS Datenbank: 42831 · 42831-50-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (15.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 13 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.