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

• ChemBase ID: 65761
• Molecular Formular: C6H5N3O6
• Molecular Mass: 215.1204
• Monoisotopic Mass: 215.0178349
• SMILES: [nH]1c(=O)[nH]c(c(c1=O)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
• InChI: InChI=1S/C6H5N3O6/c1-15-5(11)2-3(9(13)14)4(10)8-6(12)7-2/h1H3,(H2,7,8,10,12)
• InChIKey: KPNLMRWITBJHTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6311-73-5
• MDL Number: MFCD01346736
• PubChem SID: 162031500
• PubChem CID: 238725

CALCULATED PROPERTIES

• Acid pKa: 6.040912
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.186582
• LogD (pH = 7.4): -2.358027
• Log P: -1.0781488
• Molar Refractivity: 43.3332 cm^3
• Polarizability: 16.408092 Å^3
• Polar Surface Area: 127.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.68
• Refractive Index: 1.58

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%