2-(pyrimidin-4-yl)acetaldehyde

• ChemBase ID: 803315
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: C(C=O)c1ccncn1
• Canonical SMILES: O=CCc1ccncn1
• InChI: InChI=1S/C6H6N2O/c9-4-2-6-1-3-7-5-8-6/h1,3-5H,2H2
• InChIKey: LMQNJOUKPHWTCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrimidin-4-yl)acetaldehyde
• IUPAC Traditional name: 2-(pyrimidin-4-yl)acetaldehyde
• Synonyms: 2-(PYRIMIDIN-4-YL)ACETALDEHYDE

Database IDs

• CAS Number: 120455-87-0

CALCULATED PROPERTIES

• Acid pKa: 12.257677
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.08530805
• LogD (pH = 7.4): -0.08528853
• Log P: -0.085282184
• Molar Refractivity: 32.7325 cm^3
• Polarizability: 12.305558 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%