5-nitropyrimidine-2,4-diol

• ChemBase ID: 68149
• Molecular Formular: C4H3N3O4
• Molecular Mass: 157.08432
• Monoisotopic Mass: 157.01235559
• SMILES: c1(nc(c(cn1)[N+](=O)[O-])O)O
• Canonical SMILES: Oc1ncc(c(n1)O)[N+](=O)[O-]
• InChI: InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)
• InChIKey: TUARVSWVPPVUGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitropyrimidine-2,4-diol
• IUPAC Traditional name: 5-nitrouracil
• Synonyms: 2,4-Dihydroxy-5-nitropyrimidine

Database IDs

• CAS Number: 611-08-5
• PubChem SID: 162033881
• PubChem CID: 69135

CALCULATED PROPERTIES

• Acid pKa: 9.1522875
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6557378
• LogD (pH = 7.4): 0.648375
• Log P: 0.6558325
• Molar Refractivity: 34.2683 cm^3
• Polarizability: 11.986007 Å^3
• Polar Surface Area: 112.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%