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HCID 77016Erstellt: 26. Oktober 2026

3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carbonsure

8-CARBOXY-3-METHYLFLAVONE · 3-METHYL-4-OXO-2-PHENYL-4H-CHROMENE-8-CARBOXYLIC ACID · TIMTEC-BB SBB001131 · 3-Methylflavone-8-ca · LABOTEST-BB LT00454344 · Flavoxate EP Impurity A · 3-methyl-4-oxo-2-phenyl- · 3-Methylflavone-8-carboxylic

https://huagongshe.com/de/chemical/77016

Molekülstruktur von 3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carbonsure

Identifikatoren & physikalische Daten

CAS No.3468-01-7
SummenformelC17H12O4
Durchschnittliche Molmasse280,27 g/mol
Monoisotopische Masse280,07355886 g/mol
SMILESCc1c(-c2ccccc2)oc2c(C(=O)O)cccc2c1=O
InChIKeyKMMBBZOSQNLLMN-UHFFFAOYSA-N
PubChem CID77016
ChEMBLCHEMBL1615
ChEBICHEBI:61237
EC No.222-425-2
DTXSIDDTXSID00188231
Lokaler Name3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carbonsure

Chemische & physikalische Eigenschaften

XLogP3,4
Polarare Oberfläche (TPSA)63,6
H-Brücken-Donoren1
H-Brücken-Akzeptoren4
Frei drehbare Bindungen2
Schwere Atome21
Formalladung0
Komplexität473
ArzneimittelPharmaceuticals -> Metabolite of Flavoxate
LipidePolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
Schmelzpunkt234-236°C
Siedepunkt485.1±45.0 °C(Predicted)
Dichte1.335±0.06 g/cm3(Predicted)
LagerbedingungenStore below +30°C.
LöslichkeitDMSO (Slightly), Methanol (Slightly)
AggregatzustandSolid
pKa (Säurekonstante)2.85±0.40(Predicted)
FarbeWhite
BRN1433509
Hauptanwendungenpharmaceutical (small molecule)
InChIInChI=1S/C17H12O4/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11/h2-9H,1H3,(H,19,20)
InChIKeyKMMBBZOSQNLLMN-UHFFFAOYSA-N
SMILESC1(C2=CC=CC=C2)OC2=C(C(O)=O)C=CC=C2C(=O)C=1C
CAS Datenbank3468-01-7(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-EinstufungWarningH302 (22.2%): Harmful if swallowed [Warning Acute toxicity, oral]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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische InformationenStatus: Active Update: 17-12-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16815
Hazard Classes and CategoriesAcute Tox. 4 (22.2%)
Wassergefährdungsklasse (WGK)WGK 3
Zollcode2932996560
R-Sätze (R)36/37/38
Sicherheitshinweise (S)26-36
Lagerklasse11 - Combustible Solids
GefahrenklasseEye Irrit. 2Skin Irrit. 2STOT SE 3

Anwendungen & Verwendung

Verwenden

The main active metabolite of Flavoxate hydrochloride (FX) in human.