5-nitropyrimidin-2-ol

• ChemBase ID: 66893
• Molecular Formular: C4H3N3O3
• Molecular Mass: 141.08492
• Monoisotopic Mass: 141.01744097
• SMILES: c1(ncc(cn1)[N+](=O)[O-])O
• Canonical SMILES: Oc1ncc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C4H3N3O3/c8-4-5-1-3(2-6-4)7(9)10/h1-2H,(H,5,6,8)
• InChIKey: ZNNRVSOVVLYQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitropyrimidin-2-ol
• IUPAC Traditional name: 5-nitropyrimidin-2-ol
• Synonyms: 2-Hydroxy-5-nitropyrimidine; 5-nitropyrimidin-2-ol; 5-Nitro-pyrimidin-2-ol

Database IDs

• CAS Number: 3264-10-6; 3264/10/6
• PubChem SID: 162032629
• PubChem CID: 352899

CALCULATED PROPERTIES

• Acid pKa: 10.892718
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36493862
• LogD (pH = 7.4): 0.36480215
• Log P: 0.36494035
• Molar Refractivity: 30.9697 cm^3
• Polarizability: 11.263487 Å^3
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%