(2E)-3-[(2H4)pyridin-3-yl]-1-(pyridin-4-yl)prop-2-en-1-one

• ChemBase ID: 177161
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: c1nccc(c1)C(=O)/C=C/c1cccnc1
• Canonical SMILES: O=C(c1ccncc1)/C=C/c1cccnc1
• InChI: InChI=1S/C13H10N2O/c16-13(12-5-8-14-9-6-12)4-3-11-2-1-7-15-10-11/h1-10H/b4-3+
• InChIKey: UOWGYMNWMDNSTL-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[(^2H₄)pyridin-3-yl]-1-(pyridin-4-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-[(^2H₄)pyridin-3-yl]-1-(pyridin-4-yl)prop-2-en-1-one
• Synonyms: 3-(3-Pyridinyl)-1-(4-pyridinyl)-2-propen-1-one-d4; 3-(3-Pyridinyl)-1-(4-pyridinyl)-2-propene-1-one-d4

Database IDs

• PubChem SID: 164233071
• PubChem CID: 46782822

CALCULATED PROPERTIES

• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.046362
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3753221
• LogD (pH = 7.4): 1.4538622
• Log P: 1.4549805
• Molar Refractivity: 62.5632 cm^3
• Polarizability: 23.563534 Å^3

DETAILS

Toronto Research Chemicals - P991702

Labelled chalcone pyridine analog.