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

3-Methylflavone-8-carboxylic acid

HCID 77016CAS 3468-01-7

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Grundinformationen

Standard-SMILES: Cc1c(-c2ccccc2)oc2c(C(=O)O)cccc2c1=O
InChIKey: KMMBBZOSQNLLMN-UHFFFAOYSA-N
Summenformel: C17H12O4
Durchschnittliche Molmasse: 280,27 g/mol
Monoisotopische Masse: 280,07355886

Überblick

3-methylflavone-8-carboxylic acid is a member of the class of flavones that is flavone substituted at position 3 by a methyl group and at position 8 by a carboxylic acid group. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a member of flavones and an oxo monocarboxylic acid.

Namen und Bezeichner

Bevorzugter Name: 3-Methylflavone-8-carboxylic acid
IUPAC: 3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid
Lokaler Name: 3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carbonsure
Englischer Name: 3-Methylflavone-8-carboxylic acid
Summenformel: C17H12O4
Molmasse: 280.27

Namen und Synonyme

3-Methylflavone-8-carboxylic acid3468-01-73-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid8-Carboxy-3-methylflavone3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic acidO8RCM70C48CHEBI:61237DTXSID00188231RefChem:94896DTXCID30110722222-425-23-methyl-4-oxo-2-phenylchromene-8-carboxylic acid

Weitere Namen anzeigen

TIMTEC-BB SBB0011313-Methylflavone-8-caLABOTEST-BB LT00454344Flavoxate EP Impurity A3-methyl-4-oxo-2-phenyl-3-Methylflavone-8-carboxylicFlavoxate Related CoMpound A4H-1-Benzopyran-8-carboxylic acid

Enamine_005545MFCD000409984H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-3-Methylflavone-8-carboxaldehyde3-Methylflavone-8-carboxylic acid (MFCA)8-carboxy-3-methyl-4-oxo-2-phenyl-4H-1-benzopyran3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid #MFCA

Datenbank-Bezeichner

CAS: 3468-01-7
PubChem CID: 77016
DTXSID: DTXSID00188231
ChEMBL: CHEMBL1615
ChEBI: CHEBI:61237
UNII: O8RCM70C48
EC Number: 222-425-2
Nikkaji: J120.469F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,4
Polarare Oberfläche (TPSA): 63,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 21
Formalladung: 0
Komplexität: 473

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Metabolite of Flavoxate

LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]

Physikochemische Eigenschaften

Schmelzpunkt: 234 · 234-236°C
Siedepunkt: 485.1 · 485.1±45.0 °C(Predicted)
Dichte: 1.335 · 1.335±0.06 g/cm3(Predicted)
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 2.85 · 2.85±0.40(Predicted)
Farbe: White
BRN: 1433509 · 1433509
Major Application: pharmaceutical (small molecule)
InChI: InChI=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)
InChIKey: KMMBBZOSQNLLMN-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC=C2)OC2=C(C(O)=O)C=CC=C2C(=O)C=1C
CAS Datenbank: 3468 · 3468-01-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (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.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 17-12-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16815

Hazard Classes and CategoriesAcute Tox. 4 (22.2%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2932996560
risk_code: 36/37/38
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

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

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Ergänzende Hinweise

DefinitionChEBI: A member of the class of flavones that is flavone substituted at position 3 by a methyl group and at position 8 by a carboxylic acid group.