2-(pyridin-2-yl)-1-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 242234
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: C(=O)(Cc1ncccc1)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Cc1ccccn1
• InChI: InChI=1S/C12H10N2O/c15-12(10-4-3-6-13-9-10)8-11-5-1-2-7-14-11/h1-7,9H,8H2
• InChIKey: VXRWCMGYLGCAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)-1-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 2-(pyridin-2-yl)-1-(pyridin-3-yl)ethanone
• Synonyms: 2-(pyridin-2-yl)-1-(pyridin-3-yl)ethan-1-one

Database IDs

• MDL Number: MFCD00225313
• PubChem SID: 164298144
• PubChem CID: 322129

CALCULATED PROPERTIES

• Acid pKa: 11.193468
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2779154
• LogD (pH = 7.4): 1.3144387
• Log P: 1.3157387
• Molar Refractivity: 56.4969 cm^3
• Polarizability: 21.858767 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 0.751

Product Information

• Purity: 95%