6-(Trifluoromethyl)uracil - CAS 672-45-7
Catalog: |
BB033230 |
Product Name: |
6-(Trifluoromethyl)uracil |
CAS: |
672-45-7 |
Synonyms: |
6-(trifluoromethyl)-1H-pyrimidine-2,4-dione |
IUPAC Name: | 6-(trifluoromethyl)-1H-pyrimidine-2,4-dione |
Description: | 6-(Trifluoromethyl)uracil (CAS# 672-45-7) is an anticancer drug, produced from catalytic trifluoromethylation of uracil. |
Molecular Weight: | 180.08 |
Molecular Formula: | C5H3F3N2O2 |
Canonical SMILES: | C1=C(NC(=O)NC1=O)C(F)(F)F |
InChI: | InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12) |
InChI Key: | IROWWTVZNHKLLE-UHFFFAOYSA-N |
Boiling Point: | 391.3 °C at 760 mmHg |
Density: | 1.554 g/cm3 |
MDL: | MFCD08436622 |
LogP: | 0.08200 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-111196784-B | Aryl uracil compound or agriculturally acceptable salt thereof, preparation method thereof and pesticide composition | 20200120 |
US-2021188874-A1 | Heterocyclic compounds as delta-5 desaturase inhibitors and methods of use | 20191125 |
US-2021221824-A1 | Heterocyclic compounds as delta-5 desaturase inhibitors and methods of use | 20191125 |
WO-2021108408-A1 | Heterocyclic compounds as delta-5 desaturase inhibitors and methods of use | 20191125 |
CN-109232442-A | Acceptable salt, preparation method, herbicidal composition on aryi-uracile class compound or its Pesticide Science | 20180913 |
PMID | Publication Date | Title | Journal |
21587919 | 20100618 | 6-(Trifluoro-meth-yl)pyrimidine-2,4(1H,3H)-dione monohydrate | Acta crystallographica. Section E, Structure reports online |
Complexity: | 268 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 180.01466183 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 180.01466183 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 58.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.3 |
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