5-hydroxypyrimidine-2-carbaldehyde

• ChemBase ID: 802088
• Molecular Formular: C5H4N2O2
• Molecular Mass: 124.09746
• Monoisotopic Mass: 124.02727738
• SMILES: c1(cnc(nc1)C=O)O
• Canonical SMILES: O=Cc1ncc(cn1)O
• InChI: InChI=1S/C5H4N2O2/c8-3-5-6-1-4(9)2-7-5/h1-3,9H
• InChIKey: CPRPITKHZMUWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 345642-88-8

CALCULATED PROPERTIES

• Polarizability: 11.139295 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 6.040202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45103925
• LogD (pH = 7.4): -0.5687223
• Log P: 0.5567508
• Molar Refractivity: 30.9349 cm^3

PROPERTIES

Product Information

• Purity: 98%