ethyl 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate

• ChemBase ID: 12246
• Molecular Formular: C7H7N3O6
• Molecular Mass: 229.14698
• Monoisotopic Mass: 229.03348496
• SMILES: c1(=O)[nH]c(c(c(=O)[nH]1)[N+](=O)[O-])C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
• InChI: InChI=1S/C7H7N3O6/c1-2-16-6(12)3-4(10(14)15)5(11)9-7(13)8-3/h2H2,1H3,(H2,8,9,11,13)
• InChIKey: DAZDARINDDLSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 5-nitro-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylate
• Synonyms: Ethyl 5-nitro-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidine-4-carboxylate; Ethyl 2,6-dioxo-5-nitro-1,2,3,6-tetrahydropyrimidine-4-carboxylate; Ethyl 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate

Database IDs

• CAS Number: 52047-16-2
• MDL Number: MFCD01570795
• PubChem SID: 160975553
• PubChem CID: 275299

CALCULATED PROPERTIES

• Acid pKa: 6.040213
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.829928
• LogD (pH = 7.4): -2.001747
• Log P: -0.7213409
• Molar Refractivity: 48.0818 cm^3
• Polarizability: 18.188845 Å^3
• Polar Surface Area: 127.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165°C(dec); 165(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%