ethyl 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 133977
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: CCOC(=O)c1c[nH]c(=O)[nH]c1=O
• Canonical SMILES: CCOC(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C7H8N2O4/c1-2-13-6(11)4-3-8-7(12)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,12)
• InChIKey: MKNYHTGOVKPZMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2,4-dioxo-1,3-dihydropyrimidine-5-carboxylate
• Synonyms: Uracil-5-carboxylic acid ethyl ester; Ethyl uracil-5-carboxylate; Isoorotic acid ethyl ester; 5-Carbethoxyuracil; 5-CARBETHOXYURACIL; 尿嘧啶-5-甲酸乙酯

Database IDs

• CAS Number: 28485-17-8
• EC Number: 249-053-3
• MDL Number: MFCD00057337
• PubChem SID: 162228254; 24892917
• PubChem CID: 101411

CALCULATED PROPERTIES

• Acid pKa: 8.167267
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.53293526
• LogD (pH = 7.4): -0.5996856
• Log P: -0.5320126
• Molar Refractivity: 41.5613 cm^3
• Polarizability: 16.03608 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ~90%; 98%