4,6-dihydroxypyrimidine-5-carbaldehyde

• ChemBase ID: 66737
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: c1nc(c(c(n1)O)C=O)O
• Canonical SMILES: O=Cc1c(O)ncnc1O
• InChI: InChI=1S/C5H4N2O3/c8-1-3-4(9)6-2-7-5(3)10/h1-2H,(H2,6,7,9,10)
• InChIKey: LJMXTWXGOCCHQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dihydroxypyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4,6-dihydroxypyrimidine-5-carbaldehyde
• Synonyms: 4,6-Dihydroxy-5-formylpyrimidine

Database IDs

• CAS Number: 14256-99-6
• MDL Number: MFCD06253722
• PubChem SID: 162032473
• PubChem CID: 6097393

CALCULATED PROPERTIES

• Polarizability: 11.825685 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.780841
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.64402
• LogD (pH = 7.4): 1.6438445
• Log P: 1.6440222
• Molar Refractivity: 33.8951 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%