Doxifluridin

5'-DFUR · 5-Fluoro-5'-deoxyuridine · flutron · 5'DFURD · furtulon · AMC 0101 · 5-F-5‘-dU · RO-21-9738

https://huagongshe.com/de/chemical/18343

Identifikatoren & physikalische Daten

CAS No.	3094-09-5
Summenformel	C9H11FN2O5
Durchschnittliche Molmasse	246,19 g/mol
Monoisotopische Masse	246,06519962 g/mol
SMILES	C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey	ZWAOHEXOSAUJHY-ZIYNGMLESA-N
PubChem CID	18343
ChEMBL	CHEMBL1130
ChEBI	CHEBI:31521
EC No.	221-440-1
DTXSID	DTXSID2022967
Lokaler Name	Doxifluridin

Chemische & physikalische Eigenschaften

XLogP	-1,7
Polarare Oberfläche (TPSA)	99,1
H-Brücken-Donoren	3
H-Brücken-Akzeptoren	6
Frei drehbare Bindungen	1
Schwere Atome	17
Formalladung	0
Komplexität	399
Löslichkeit	>36.9 [ug/mL] (The mean of the results at pH 7.4)DMSO (Slightly), Methanol (Slightly)
Collision Cross Section	150.41 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]145.68 Å² [M+H-H2O]+ [CCS Type: TW158.54 Å² [M+Na]+ [CCS Type: TW155.55 Å² [M+K]+ [CCS Type: TW
Schmelzpunkt	188-192 °C(lit.)
Dichte	1.3751 (estimate)
Brechungsindex	20 ° (C=1, H2O)
Lagerbedingungen	Inert atmosphere,Room Temperature
Aggregatzustand	Solid
pKa (Säurekonstante)	7.4(at 25℃)
Farbe	White
Merck	14,3437
Hauptanwendungen	pharmaceutical small molecule
InChI	InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1
InChIKey	ZWAOHEXOSAUJHY-ZIYNGMLESA-N
SMILES	C[C@H]1O[C@@H](N2C=C(F)C(=O)NC2=O)[C@H](O)[C@@H]1O
CAS Datenbank	3094-09-5(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-Einstufung	This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.DangerH226 (16.7%): Flammable liquid and vapor [Warning Flammable liquids]H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (16.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H340 (16.7%): May cause genetic defects [Danger Germ cell mutagenicity]H350 (16.7%): May cause cancer [Danger Carcinogenicity]H351 (16.7%): Suspected of causing cancer [Warning Carcinogenicity]H360 (33.3%): May damage fertility or the unborn child [Danger Reproductive toxicity]H411 (16.7%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P203, P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P318, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 6 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 6 reports by companies.There are 5 notifications provided by 5 of 6 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard Classes and Categories	Flam. Liq. 3 (16.7%)Skin Irrit. 2 (33.3%)Skin Sens. 1 (33.3%)Eye Irrit. 2 (33.3%)Acute Tox. 4 (16.7%)

GHS-Einstufung

This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.DangerH226 (16.7%): Flammable liquid and vapor [Warning Flammable liquids]H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (16.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H340 (16.7%): May cause genetic defects [Danger Germ cell mutagenicity]H350 (16.7%): May cause cancer [Danger Carcinogenicity]H351 (16.7%): Suspected of causing cancer [Warning Carcinogenicity]H360 (33.3%): May damage fertility or the unborn child [Danger Reproductive toxicity]H411 (16.7%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P203, P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P318, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 6 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 6 reports by companies.There are 5 notifications provided by 5 of 6 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard Classes and Categories

Flam. Liq. 3 (16.7%)Skin Irrit. 2 (33.3%)Skin Sens. 1 (33.3%)Eye Irrit. 2 (33.3%)Acute Tox. 4 (16.7%)

Anwendungen & Verwendung

Beschreibung

Doxifluridine is a prodrug derivative of 5-fluorouracil (5-FU). As an antineoplastic it is more potent than 5-FU in the treatment of breast, stomach, colon and rectal cancers.

Verwenden

An antitumor agent efficient in tumors, cell lines or in fibroblasts tranformed by H-ras or trk oncogenes. A metabolite of Capecitabine