5-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 99768
• Molecular Formular: C5H3F3N2O2
• Molecular Mass: 180.0847296
• Monoisotopic Mass: 180.01466201
• SMILES: [nH]1c(=O)[nH]c(=O)c(c1)C(F)(F)F
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1C(F)(F)F
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: trifluoromethyluracil
• Synonyms: 5-(Trifluoromethyl)uracil 98%; Trifluorothymine; 5-(TRIFLUOROMETHYL)URACIL; 5-Trifluoromethyluracil; 5-(Trifluoromethyl)pyrimidine-2,4(1H,3H)-dione; 5-(Trifluoromethyl)uracil; 5-三氟甲基尿嘧啶; 三氟胸腺嘧啶; 5-三氟甲氧尿嘧啶

Database IDs

• CAS Number: 54-20-6
• EC Number: 200-197-5
• MDL Number: MFCD00006024
• Beilstein Number: 612694
• PubChem SID: 162086017; 24853372
• PubChem CID: 5899

CALCULATED PROPERTIES

• Acid pKa: 7.607246
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.098654196
• LogD (pH = 7.4): -0.30190808
• Log P: -0.095313415
• Molar Refractivity: 31.2589 cm^3
• Polarizability: 11.337861 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-246 °C(lit.); 251-254; 251-254°C

Safety Information

• Storage Condition: 0°C
• Storage Warning: Irritant
• RTECS: YR1750000; YR1970000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: ≥97%; 97%
• Empirical Formula (Hill Notation): C5H3F3N2O2

DETAILS

MP Biomedicals - 02157043

Purity: >97%
Crystalline

Sigma Aldrich - 223271

Packaging
250 mg in glass bottle