Methyl 3-methylflavone-8-carboxylate

HCID 7582698

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Grundinformationen

CAS: 90101-87-4
Standard-SMILES: COC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12
InChIKey: OSHFQLSUZICPRA-UHFFFAOYSA-N
Summenformel: C18H14O4
Durchschnittliche Molmasse: 294,3 g/mol
Monoisotopische Masse: 294,08920892

Namen und Bezeichner

Bevorzugter Name: Methyl 3-methylflavone-8-carboxylate
IUPAC: methyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
Englischer Name: Flavoxate Related Compound B (20 mg) (3-Methylflavone-8-carboxylic acid methyl ester)
Summenformel: C18H14O4
Molmasse: 294.3

Namen und Synonyme

90101-87-4methyl 3-methylflavone-8-carboxylateU4BD438QB2UNII-U4BD438QB23-Methylflavone-8-carboxylic acid methyl ester4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, methyl esterRefChem:201698O-Desethylpiperidine Flavoxate Methyl Estermethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylatemethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylateMethyl 3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylateOSHFQLSUZICPRA-UHFFFAOYSA-N

Weitere Namen anzeigen

Flavoxate USP RC BFlavoxate Impurity 4Flavoxate Related CoMpound BFlavoxate USP Related Compound BFlavoxate hydrochloride impurity B (EP)Flavoxate Related Compound B (20 mg) (3-Methylflavone-8-carboxylic acid methyl ester)

Methyl 3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate; 3-Methyl-flavone-8-carboxylic Acid Methyl EsterSCHEMBL10710173Flavoxate Hydrochloride USP RC BQDA101874h-1-benzopyran-8-carboxylic acid,3-methyl-4-oxo-2-phenyl-,methyl esterAKOS033471697EBC-118027AA-504/08377034

Datenbank-Bezeichner

CAS: 90101-87-4
PubChem CID: 7582698
UNII: U4BD438QB2
EC Number: 111-032-0
Nikkaji: J107.339G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,8
Polarare Oberfläche (TPSA): 52,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 22
Formalladung: 0
Komplexität: 487

Physikochemische Eigenschaften

Schmelzpunkt: 170 · 170-173°C
Siedepunkt: 467 · 467.0±45.0 °C(Predicted)
Dichte: 1.251 · 1.251±0.06 g/cm3(Predicted)
storage temp.: Refrigerator
Löslichkeit: Chloroform (Slightly), Methanol (Slightly, Heated)
Aggregatzustand: Solid
Farbe: White to Off-White
Major Application: pharmaceutical
InChI: 1S/C18H14O4/c1-11-15(19)13-9-6-10-14(18(20)21-2)17(13)22-16(11)12-7-4-3-5-8-12/h3-10H,1-2H3
InChIKey: OSHFQLSUZICPRA-UHFFFAOYSA-N
SMILES: [o]1c2c([c](c(c1c3ccccc3)C)=O)cccc2C(=O)OC

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2932996560
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen

VerwendenO-Desethylpiperidine Flavoxate is an impurity in the synthesis of Flavoxate (F373500), a smooth muscle relaxant. Used as antispasmodic; in treatment of urinary incontinence.