1-{6-[(triphenylmethyl)amino]pyridin-3-yl}ethan-1-one

• ChemBase ID: 800376
• Molecular Formular: C26H22N2O
• Molecular Mass: 378.46568
• Monoisotopic Mass: 378.17321333
• SMILES: C(=O)(C)c1cnc(cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(=O)c1ccc(nc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H22N2O/c1-20(29)21-17-18-25(27-19-21)28-26(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-19H,1H3,(H,27,28)
• InChIKey: HSUMLJTXYCMQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[(triphenylmethyl)amino]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{6-[(triphenylmethyl)amino]pyridin-3-yl}ethanone
• Synonyms: 1-[6-(Trityl-amino)-pyridin-3-yl]-ethanone

Database IDs

• CAS Number: 49647-11-2

CALCULATED PROPERTIES

• Acid pKa: 14.563144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.397919
• LogD (pH = 7.4): 5.53532
• Log P: 5.5374117
• Molar Refractivity: 119.8614 cm^3
• Polarizability: 44.99155 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%