pyrimidine-2,4,6-tricarbaldehyde

• ChemBase ID: 800558
• Molecular Formular: C7H4N2O3
• Molecular Mass: 164.11826
• Monoisotopic Mass: 164.022192
• SMILES: c1c(nc(nc1C=O)C=O)C=O
• Canonical SMILES: O=Cc1cc(C=O)nc(n1)C=O
• InChI: InChI=1S/C7H4N2O3/c10-2-5-1-6(3-11)9-7(4-12)8-5/h1-4H
• InChIKey: VMRONRYVGDUEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-2,4,6-tricarbaldehyde
• IUPAC Traditional name: pyrimidine-2,4,6-tricarbaldehyde
• Synonyms: PYRIMIDINE-2,4,6-TRICARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8006141
• LogD (pH = 7.4): 1.8006141
• Log P: 1.8006141
• Molar Refractivity: 41.3516 cm^3
• Polarizability: 14.387488 Å^3
• Polar Surface Area: 76.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%