3-(pyrimidin-4-yl)propanal

• ChemBase ID: 803316
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: C(=O)CCc1ccncn1
• Canonical SMILES: O=CCCc1ccncn1
• InChI: InChI=1S/C7H8N2O/c10-5-1-2-7-3-4-8-6-9-7/h3-6H,1-2H2
• InChIKey: YMSLTYYDXHBGGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrimidin-4-yl)propanal
• IUPAC Traditional name: 3-(pyrimidin-4-yl)propanal
• Synonyms: 3-(PYRIMIDIN-4-YL)PROPANAL

CALCULATED PROPERTIES

• Acid pKa: 16.248432
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.15267684
• LogD (pH = 7.4): -0.15264824
• Log P: -0.15264788
• Molar Refractivity: 37.2817 cm^3
• Polarizability: 14.140757 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%