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

• ChemBase ID: 11740
• Molecular Formular: C5H3F3N2O2
• Molecular Mass: 180.0847296
• Monoisotopic Mass: 180.01466201
• SMILES: [nH]1c(=O)[nH]c(=O)cc1C(F)(F)F
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)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)
• InChIKey: IROWWTVZNHKLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-(trifluoromethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-(Trifluoromethyl)uracil; 6-(Trifluoromethyl)uracil; 6-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione; 2,4-Dihydroxy-6-trifluoromethylpyrimidine; 6-(三氟甲基)尿嘧啶; 6-三氟甲基尿嘧啶

Database IDs

• CAS Number: 672-45-7
• MDL Number: MFCD01011762
• PubChem SID: 160975047; 24878869
• PubChem CID: 233890

CALCULATED PROPERTIES

• Acid pKa: 7.3055534
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.06159555
• LogD (pH = 7.4): -0.3996446
• Log P: -0.05493001
• Molar Refractivity: 32.4899 cm^3
• Polarizability: 11.33803 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 210 - 212°C; 229-230°C; 230-235 °C(lit.)
• Hydrophobicity(logP): 0.415

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C5H3F3N2O2

DETAILS

Sigma Aldrich - 546011

Packaging
1, 5 g in glass bottle