5-Methyl-3-phenylisoxazol-4-carbonsure

5-Methyl-3-phenylisoxazole-4-carboxylic acid

HCID 14343CAS 1136-45-4

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Grundinformationen

Standard-SMILES: Cc1onc(-c2ccccc2)c1C(=O)O
InChIKey: PENHKTNQUJMHIR-UHFFFAOYSA-N
Summenformel: C11H9NO3
Durchschnittliche Molmasse: 203,19 g/mol
Monoisotopische Masse: 203,05824315

Überblick

has anti-tumor, antiviral, hypoglycemic, antifungal and anti-HIV activities; structure in first source

Namen und Bezeichner

Bevorzugter Name: 5-Methyl-3-phenylisoxazole-4-carboxylic acid
IUPAC: 5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid
Lokaler Name: 5-Methyl-3-phenylisoxazol-4-carbonsure
Englischer Name: 5-Methyl-3-phenylisoxazole-4-carboxylic acid
Summenformel: C11H9NO3
Molmasse: 203.19

Namen und Synonyme

1136-45-45-Methyl-3-phenylisoxazole-4-carboxylic acid4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl-ZL8HD4RP5BNSC-76870DTXSID3061556RefChem:103145DTXCID5033331214-497-95-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid5-Methyl-3-phenyl-4-isoxazolecarboxylic acidMFCD00003153

Weitere Namen anzeigen

PMI-acidAKOS BBS-00003754RARECHEM AL BE 0514TIMTEC-BB SBB010075Oxacillin Impurity 8Oxacillin Impurity 16Oxacillin Sodium Impurity COxacillin Related Compound COxacillin USP Related Compound C3-PHENYL-5-METHYL-4-ISOXAZOLICACID

3-Phenyl-5-methylisoxazole-4-carboxylic acid5-Methyl-3-phenyl-isoxazole-4-carboxylic acid3-Phenyl-5-methylisoxazol-4-carbonsaeureISOXAZOLE-4-CARBOXYLIC ACID, 5-METHYL-3-PHENYL-5-methyl-3-phenylisoxazole-4-carboxylicacid5-methyl-3-phenylisoxazole-4-carboxlic acidUPCMLD00X1136-45-4:002Pmic acid

Datenbank-Bezeichner

CAS: 1136-45-4
PubChem CID: 14343
DTXSID: DTXSID3061556
UNII: ZL8HD4RP5B
EC Number: 214-497-9
Nikkaji: J41.512J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 238

Physikochemische Eigenschaften

Schmelzpunkt: 192 · 192-194 °C(lit.)
Siedepunkt: 341.49 °C · 341.49°C (rough estimate)
Dichte: 1.2621 · 1.2621 (rough estimate)
Brechungsindex: 1.495 · 1.4950 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Very Slightly)
pka: 2.11 · 2.11±0.32(Predicted)
Aggregatzustand: Solid
Farbe: White to Off-White
BRN: 164939 · 164939
InChI: 1S/C11H9NO3/c1-7-9(11(13)14)10(12-15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
InChIKey: PENHKTNQUJMHIR-UHFFFAOYSA-N
SMILES: Cc1onc(-c2ccccc2)c1C(O)=O
CAS Datenbank: 1136 · 1136-45-4(CAS DataBase Reference)
EPA chemische Informationen: 4 · 4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl- (1136-45-4)

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 6 reports by companies from 2 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 2934990002
RTECS-Nr.: NY2750000
risk_code: 22
hazard_code: Xi
safety_code: 24/25-36/37-22
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl-: ACTIVE

Anwendungen

Verwenden5-Methyl-3-phenylisoxazole-4-carboxylic acid was used in preparation of intermediates for the synthesis of penicillin. It was used for acylation during solid support synthesis of the isoxazolopyridone derivatives.