5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

• ChemBase ID: 34378
• Molecular Formular: C5H3N3O6
• Molecular Mass: 201.09382
• Monoisotopic Mass: 201.00218483
• SMILES: c1(=O)[nH]c(=O)[nH]c(c1[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
• InChI: InChI=1S/C5H3N3O6/c9-3-2(8(13)14)1(4(10)11)6-5(12)7-3/h(H,10,11)(H2,6,7,9,12)
• InChIKey: OPGJGRWULGFTOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-nitro-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylic acid
• Synonyms: 5-Nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 17687-24-0; 60779-49-9
• MDL Number: MFCD00102613
• PubChem SID: 160997685
• PubChem CID: 103442

CALCULATED PROPERTIES

• Acid pKa: 1.3458878
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.910294
• LogD (pH = 7.4): -5.5748057
• Log P: -1.4573762
• Molar Refractivity: 38.5641 cm^3
• Polarizability: 14.426369 Å^3
• Polar Surface Area: 138.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%