3-(2-methoxypyridin-4-yl)propanal

• ChemBase ID: 802545
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)CCc1cc(ncc1)OC
• Canonical SMILES: O=CCCc1ccnc(c1)OC
• InChI: InChI=1S/C9H11NO2/c1-12-9-7-8(3-2-6-11)4-5-10-9/h4-7H,2-3H2,1H3
• InChIKey: KRBMEEQXJRBMAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxypyridin-4-yl)propanal
• IUPAC Traditional name: 3-(2-methoxypyridin-4-yl)propanal
• Synonyms: 3-(2-METHOXYPYRIDIN-4-YL)PROPANAL

Database IDs

• CAS Number: 119836-18-9

CALCULATED PROPERTIES

• Acid pKa: 17.08151
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1150267
• LogD (pH = 7.4): 1.1160474
• Log P: 1.1160604
• Molar Refractivity: 45.661 cm^3
• Polarizability: 17.549149 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%