2-Ethoxy-5-fluorouracil

HCID 92041

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Basic information

CAS: 56177-80-1
Standard SMILES: CCOc1ncc(F)c(=O)[nH]1
InChIKey: XREDGJFKPWBNRQ-UHFFFAOYSA-N
Molecular formula: C6H7FN2O2
Average molar mass: 158.13 g/mol
Monoisotopic mass: 158.04915563

Names & identifiers

Preferred name: 2-Ethoxy-5-fluorouracil
IUPAC: 2-ethoxy-5-fluoro-1H-pyrimidin-6-one
English name: 2-Ethoxy-5-fluoro-1H-pyrimidin-4-one
Molecular formula: C6H7FN2O2
Molecular weight: 158.13

Names & synonyms

56177-80-12-Ethoxy-5-fluorouracil2-Ethoxy-5-fluoropyrimidin-4(3H)-one2-Ethoxy-5-fluoro-4(3H)-pyrimidinoneDTXSID80577762-ethoxy-5-fluoropyrimidin-4(1H)-oneUNII-15FS54053UEINECS 260-029-115FS54053UFLUCYTOSINE IMPURITY B [EP IMPURITY]DTXCID9031565FLUCYTOSINE IMPURITY B [WHO-IP]

Show more names

Upy5-EFVETHOXYFLUOROURACIL2-ethoxyl-5-fluorouracil2-Hydroxy-5-fluorouracilFluorouracil EP ImpurityFFluorouracil BP Impurity FFluorouracil impurity F CRS

FLUOROURACIL IMPURITY F [EP IMPURITY]4(1H)-PYRIMIDINONE, 2-ETHOXY-5-FLUORO-4(3H)-PYRIMIDINONE, 2-ETHOXY-5-FLUORO-FLUCYTOSINE IMPURITY B (EP IMPURITY)FLUOROURACIL IMPURITY F (EP IMPURITY)RefChem:86826FLUCYTOSINE IMPURITY B260-029-1

Database identifiers

CAS: 56177-80-1
PubChem CID: 92041
DTXSID: DTXSID8057776
ChEMBL: CHEMBL3560726
UNII: 15FS54053U
EC Number: 260-029-1
Nikkaji: J296.594A

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 50.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 235

Physicochemical properties

Melting point: 180 · 180-184 °C (lit.)
Density: 1.36 · 1.36±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: DMSO (Slightly), Methanol (Slightly)
form: solid
pka: 6.45 · 6.45±0.50(Predicted)
Appearance: White to off-white Solid
Water Solubility: 2 g/L · 2g/L at 20℃
InChI: InChI=1S/C6H7FN2O2/c1-2-11-6-8-3-4(7)5(10)9-6/h3H,2H2,1H3,(H,8,9,10)
InChIKey: XREDGJFKPWBNRQ-UHFFFAOYSA-N
SMILES: C1(OCC)=NC=C(F)C(=O)N1
LogP: -0.96 at · -0.96 at 25℃
CAS DataBase Reference: 56177 · 56177-80-1(CAS DataBase Reference)
FDA UNII: 15 FS54053U · 15FS54053U
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationREACH registered substance: 2-ethoxy-5-fluoro-1H-pyrimidin-4-one (EC: 260-029-1)

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29335990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
REACH Registrations: Active
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications

UsesEthoxy-5-fluoro-4(3H)-pyrimidinone (Fluorouracil EP Impurity F) is a derivative of 5-fluorouracil (3C,15N2 labelled, F596002) which is a potent antineoplastic agent in clinical use.

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

陕西缔都新材料有限公司81124267 17392282731 · [email protected]

济南百隆化学有限公司[email protected] · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

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Compound notes

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