2-(pyrimidin-5-yl)acetaldehyde

• ChemBase ID: 803312
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: C(C=O)c1cncnc1
• Canonical SMILES: O=CCc1cncnc1
• InChI: InChI=1S/C6H6N2O/c9-2-1-6-3-7-5-8-4-6/h2-5H,1H2
• InChIKey: CTWRRKVKYFVIDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrimidin-5-yl)acetaldehyde
• IUPAC Traditional name: 2-(pyrimidin-5-yl)acetaldehyde
• Synonyms: 2-(PYRIMIDIN-5-YL)ACETALDEHYDE

Database IDs

• CAS Number: 944898-40-2

CALCULATED PROPERTIES

• Acid pKa: 12.156519
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.47116163
• LogD (pH = 7.4): -0.47114047
• Log P: -0.47113252
• Molar Refractivity: 33.1045 cm^3
• Polarizability: 12.305123 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%