2-hydroxypyrimidine-5-carbaldehyde

• ChemBase ID: 803590
• Molecular Formular: C5H4N2O2
• Molecular Mass: 124.09746
• Monoisotopic Mass: 124.02727738
• SMILES: c1(cnc(nc1)O)C=O
• Canonical SMILES: O=Cc1cnc(nc1)O
• InChI: InChI=1S/C5H4N2O2/c8-3-4-1-6-5(9)7-2-4/h1-3H,(H,6,7,9)
• InChIKey: SXSQXMJTKWVULJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-hydroxypyrimidine-5-carbaldehyde
• Synonyms: 2-HYDROXYPYRIMIDINE-5-CARBALDEHYDE

Database IDs

• CAS Number: 166757-62-6

CALCULATED PROPERTIES

• Acid pKa: 11.04639
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13745727
• LogD (pH = 7.4): 0.13736139
• Log P: 0.1374585
• Molar Refractivity: 31.2332 cm^3
• Polarizability: 11.136166 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%