3-(2-chloropyrimidin-5-yl)propanal

• ChemBase ID: 814068
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: C(=O)CCc1cnc(nc1)Cl
• Canonical SMILES: O=CCCc1cnc(nc1)Cl
• InChI: InChI=1S/C7H7ClN2O/c8-7-9-4-6(5-10-7)2-1-3-11/h3-5H,1-2H2
• InChIKey: OZYFZYBKIXWVFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloropyrimidin-5-yl)propanal
• IUPAC Traditional name: 3-(2-chloropyrimidin-5-yl)propanal
• Synonyms: 3-(2-chloropyrimidin-5-yl)propanal

Database IDs

• CAS Number: 1196153-57-7

CALCULATED PROPERTIES

• Acid pKa: 16.61611
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.88198644
• LogD (pH = 7.4): 0.8819865
• Log P: 0.8819865
• Molar Refractivity: 43.2041 cm^3
• Polarizability: 16.184633 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%