Back to Search
Tegafur
CAS: 17902-23-7 | C8H9FN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17902-23-7
Molecular Formula:
C8H9FN2O3
Molecular Weight:
200.16899999999993 g/mol
Names and Synonyms:
Tegafur
Synonym
2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-
Synonym
Uracil, 5-fluoro-1-(tetrahydro-2-furyl)-
Synonym
5-Fluoro-1-(tetrahydro-2-furanyl)-2,4(1H,3H)-pyrimidinedione
Synonym
N1-(2-Tetrahydrofuryl)-5-fluorouracil
Synonym
Fluorofur
Synonym
FT 207
Synonym
5-Fluoro-1-(tetrahydro-2-furyl)uracil
Synonym
N1-(2′-Tetrahydrofuryl)-5-fluorouracil
Synonym
Futraful
Synonym
NSC 148958
Synonym
5-Fluoro-1-(2-tetrahydrofuranyl)uracil
Synonym
1-(Tetrahydro-2-furanyl)-5-fluorouracil
Synonym
Tegafur
Synonym
5-Fluoro-1-(tetrahydro-2-furanyl)-2,4-pyrimidinedione
Synonym
1-(Tetrahydro-2-furanyl)-5-fluoro-2,4-pyrimidinedione
Synonym
Fluaid
Synonym
Ftorafur
Synonym
Fluorafur
Synonym
1-(2-Tetrahydrofuryl)-5-fluorouracil
Synonym
N1-(2-Tetrahydrofuranyl)-5-fluorouracil
Synonym
5-Fluoro-1-(tetrahydro-2′-furyl)uracil
Synonym
Racemic Ftorafur
Synonym
Furofutran
Synonym
Riol
Synonym
Fulaid
Synonym
Citofur
Synonym
Lamar
Synonym
Coparogin
Synonym
Fulfeel
Synonym
Neberk
Synonym
Furafluor
Synonym
Fental
Synonym
Sinoflurol
Synonym
MJF 12264
Synonym
Nitobanil
Synonym
Exonal
Synonym
Franrose
Synonym
Lifril
Synonym
Tefsiel C
Synonym
Sunfural
Synonym
TS 1
Synonym
Utefos
Synonym
Identifiers:
SMILES:
O=c1nc(O)c(F)cn1C1CCCO1
InChI:
InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 200.17 g/mol | Legacy Database |
| density | 1.51 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C1NC(=O)N(C=C1F)C2OCCC2 None | Legacy Database |
| cas-density | 1.51 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13) None | Legacy Database |
| cas-inchi-key | InChIKey=WFWLQNSHRPWKFK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 171-173 °C None | Legacy Database |
| cas-name | Tegafur None | Legacy Database |
| LogP | 0.397 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 200.16899999999993 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 200.059720368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 14 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 64.35 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 44.342800000000025 | RDKit |