(2Z)-2-(pyridin-4-yl)but-2-enal

• ChemBase ID: 799181
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C(=O)/C(=C\C)/c1ccncc1
• Canonical SMILES: C/C=C(/c1ccncc1)\C=O
• InChI: InChI=1S/C9H9NO/c1-2-8(7-11)9-3-5-10-6-4-9/h2-7H,1H3/b8-2+
• InChIKey: NXXAYPWFUBOYPB-KRXBUXKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(pyridin-4-yl)but-2-enal
• IUPAC Traditional name: (2Z)-2-(pyridin-4-yl)but-2-enal
• Synonyms: (Z)-2-(pyridin-4-yl)but-2-enal

Database IDs

• CAS Number: 493038-82-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1781213
• LogD (pH = 7.4): 1.2109425
• Log P: 1.2113814
• Molar Refractivity: 44.3347 cm^3
• Polarizability: 16.696196 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%