ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 100260
• Molecular Formular: C14H15FN2O3
• Molecular Mass: 278.2789032
• Monoisotopic Mass: 278.10667057
• SMILES: N1C(c2ccc(cc2)F)C(=C(NC1=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(cc1)F
• InChI: InChI=1S/C14H15FN2O3/c1-3-20-13(18)11-8(2)16-14(19)17-12(11)9-4-6-10(15)7-5-9/h4-7,12H,3H2,1-2H3,(H2,16,17,19)
• InChIKey: QGHWHUHDQUDRRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• Synonyms: 3,4-Dihydro-5-(ethoxycarbonyl)-4-(4-fluorophenyl)-6-methylpyrimidin-2(1H)-one; Ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate; Ethyl 4-(4-fluorophenyl)-6-methyl-2-(1H,3H)-pyrimidone-5-carboxylate; Ethyl 4-(4-fluorophenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-5-pyrimidinecarboxylate; 4-(4-氟苯基)-6-甲基-2-(1H,3H)-嘧啶酮-5-羧酸乙酯; 4-(4-氟苯基)-1,2,3,4-四氢-6-甲基-2-氧代-5-嘧啶羧酸乙酯

Database IDs

• CAS Number: 5937-24-6
• MDL Number: MFCD00500223
• PubChem SID: 162105327; 24882394
• PubChem CID: 650029

CALCULATED PROPERTIES

• Acid pKa: 12.35076
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3830042
• LogD (pH = 7.4): 1.383
• Log P: 1.3830043
• Molar Refractivity: 71.6503 cm^3
• Polarizability: 26.934887 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-185 °C(lit.)

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H15FN2O3

DETAILS

Sigma Aldrich - 631183

Packaging
5 g in glass bottle