1-[2-(4-aminopyridin-3-yl)phenyl]ethan-1-one

• ChemBase ID: 795752
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: C(=O)(C)c1c(cccc1)c1cnccc1N
• Canonical SMILES: CC(=O)c1ccccc1c1cnccc1N
• InChI: InChI=1S/C13H12N2O/c1-9(16)10-4-2-3-5-11(10)12-8-15-7-6-13(12)14/h2-8H,1H3,(H2,14,15)
• InChIKey: ZXDMXSXPBBOSHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-aminopyridin-3-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(4-aminopyridin-3-yl)phenyl]ethanone
• Synonyms: 1-(2-(4-AMinopyridin-3-yl)phenyl)ethanone

Database IDs

• CAS Number: 1258610-21-7

CALCULATED PROPERTIES

• Acid pKa: 15.856745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14951861
• LogD (pH = 7.4): 0.34133458
• Log P: 1.1315203
• Molar Refractivity: 64.1405 cm^3
• Polarizability: 25.293512 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%