6-amino-5-nitropyrimidin-4-ol

• ChemBase ID: 113597
• Molecular Formular: C4H4N4O3
• Molecular Mass: 156.09956
• Monoisotopic Mass: 156.02834001
• SMILES: [N+](=O)(c1c(ncnc1O)N)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(N)ncnc1O
• InChI: InChI=1S/C4H4N4O3/c5-3-2(8(10)11)4(9)7-1-6-3/h1H,(H3,5,6,7,9)
• InChIKey: IQOLJQIRPDJLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-nitropyrimidin-4-ol
• IUPAC Traditional name: 6-amino-5-nitropyrimidin-4-ol
• Synonyms: 6-Amino-5-nitropyrimidin-4-ol

Database IDs

• CAS Number: 36746-26-6
• MDL Number: MFCD01912544
• PubChem SID: 162098983
• PubChem CID: 2770930

CALCULATED PROPERTIES

• Acid pKa: 9.365036
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6960848
• LogD (pH = 7.4): 0.6915508
• Log P: 0.69614345
• Molar Refractivity: 37.3553 cm^3
• Polarizability: 12.437273 Å^3
• Polar Surface Area: 117.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.709

Product Information

• Purity: 95+%