2-(2-aminopyrimidin-4-yl)-4-nitrophenol

• ChemBase ID: 77077
• Molecular Formular: C10H8N4O3
• Molecular Mass: 232.19552
• Monoisotopic Mass: 232.05964014
• SMILES: n1c(nccc1c1cc(ccc1O)[N+](=O)[O-])N
• Canonical SMILES: Nc1nccc(n1)c1cc(ccc1O)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N4O3/c11-10-12-4-3-8(13-10)7-5-6(14(16)17)1-2-9(7)15/h1-5,15H,(H2,11,12,13)
• InChIKey: HLXSALGLCZLPOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminopyrimidin-4-yl)-4-nitrophenol
• IUPAC Traditional name: 2-(2-aminopyrimidin-4-yl)-4-nitrophenol
• Synonyms: 2-(2-Aminopyrimidin-4-yl)-4-nitrophenol

Database IDs

• PubChem SID: 162104374
• PubChem CID: 44118671

CALCULATED PROPERTIES

• Acid pKa: 6.2562814
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4941877
• LogD (pH = 7.4): 0.44180894
• Log P: 1.5690901
• Molar Refractivity: 61.4385 cm^3
• Polarizability: 23.119184 Å^3
• Polar Surface Area: 117.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant