4-[2-(pyrimidin-5-yl)ethynyl]benzaldehyde

• ChemBase ID: 306698
• Molecular Formular: C13H8N2O
• Molecular Mass: 208.21542
• Monoisotopic Mass: 208.06366289
• SMILES: C(#Cc1ccc(C=O)cc1)c1cncnc1
• Canonical SMILES: O=Cc1ccc(cc1)C#Cc1cncnc1
• InChI: InChI=1S/C13H8N2O/c16-9-12-4-1-11(2-5-12)3-6-13-7-14-10-15-8-13/h1-2,4-5,7-10H
• InChIKey: CRJWJEBGNGSAHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(pyrimidin-5-yl)ethynyl]benzaldehyde
• IUPAC Traditional name: 4-[2-(pyrimidin-5-yl)ethynyl]benzaldehyde
• Synonyms: 4-(pyrimidin-5-ylethynyl)benzaldehyde

Database IDs

• CAS Number: 936940-81-7
• MDL Number: MFCD16556107

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8833067
• LogD (pH = 7.4): 1.8833071
• Log P: 1.8833071
• Molar Refractivity: 57.1429 cm^3
• Polarizability: 22.592785 Å^3
• Polar Surface Area: 42.85 Å^2