5-(Trifluormethyl)uracil

Trifluoromethyluracil

HCID 5899CAS 54-20-6

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Grundinformationen

Standard-SMILES: O=c1[nH]cc(C(F)(F)F)c(=O)[nH]1
InChIKey: LMNPKIOZMGYQIU-UHFFFAOYSA-N
Summenformel: C5H3F3N2O2
Durchschnittliche Molmasse: 180,08 g/mol
Monoisotopische Masse: 180,014662

Überblick

a metabolite of trifluorothymidine in the mammalian brain tissue; structure in first source

Namen und Bezeichner

Bevorzugter Name: Trifluoromethyluracil
IUPAC: 5-(trifluoromethyl)-1H-pyrimidine-2,4-dione
Lokaler Name: 5-(Trifluormethyl)uracil
Englischer Name: Trifluorothymine
Summenformel: C5H3F3N2O2
Molmasse: 180.08

Namen und Synonyme

Trifluoromethyluracil5-TFMURefChem:8996125-(Trifluoromethyl)uracil54-20-65-Trifluoromethyluracil5-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione5-(trifluoromethyl)-1H-pyrimidine-2,4-dione2,4(1H,3H)-Pyrimidinedione, 5-(trifluoromethyl)-MFCD000060245-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dioneURACIL, 5-(TRIFLUOROMETHYL)-

Weitere Namen anzeigen

5-(trifluoroMethyl)pyriMidine-2,4-diol5-Trifluoromethyl2,4-DIHYDROXY-5-TRIFLUOROMETHYL-1H-PYRIMIDINETRIFLUOROTHYMINE5-TrifluorothymineTrifluorothymine 5-

5-Trifluoromethyl-1H-pyrimidine-2,4-dione5-trifluoromethyl-uracilL 595725-0-1NSC73757NSC-737574U846R5P34ifluoromethyl)pyrimidine-2,4(1H,3H)-dioneEINECS 200-197-5

Datenbank-Bezeichner

CAS: 54-20-6
PubChem CID: 5899
DTXSID: DTXSID40202304
ChEMBL: CHEMBL405942
UNII: 4U846R5P34
EC Number: 200-197-5
Nikkaji: J49.057A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0
Polarare Oberfläche (TPSA): 58,2 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 268

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 245 · 245-246 °C(lit.)
Dichte: 1.5484 · 1.5484 (estimate)
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
Löslichkeit: 50 mg/mL, · methanol: soluble50mg/mL, clear
pka: 6.63 · 6.63±0.10(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Orange to Green
Wasserlöslichkeit: INSOLUBLE
BRN: 612694 · 612694
InChI: InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)
InChIKey: LMNPKIOZMGYQIU-UHFFFAOYSA-N
SMILES: C1(=O)NC=C(C(F)(F)F)C(=O)N1
CAS Datenbank: 54 · 54-20-6(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2,4(1H,3h)-pyrimidinedione, 5-(trifluoromethyl)-(54-20-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (91.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 45 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (91.1%)

Sicherheitsdaten

wgk: 3
ridadr: 2811
hs_code: 29335990
RTECS-Nr.: YR1750000
risk_code: 22-36/38-40-36/37/38-25
Toxizität: LD50 intraperitoneal in mouse: 800mg/kg
hazard_code: Xi,T
hazard_note: Irritant
safety_code: 24/25-36-26
hazard_class: 6.1
packing_group: Ⅲ
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3