2,6-bis(pyridin-2-yl)-1,4-dihydropyridin-4-one

• ChemBase ID: 150436
• Molecular Formular: C15H11N3O
• Molecular Mass: 249.26734
• Monoisotopic Mass: 249.09021199
• SMILES: c1ccnc(c1)c1cc(=O)cc([nH]1)c1ccccn1
• Canonical SMILES: O=c1cc([nH]c(c1)c1ccccn1)c1ccccn1
• InChI: InChI=1S/C15H11N3O/c19-11-9-14(12-5-1-3-7-16-12)18-15(10-11)13-6-2-4-8-17-13/h1-10H,(H,18,19)
• InChIKey: HRORSVNZQWCZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(pyridin-2-yl)-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2,6-bis(pyridin-2-yl)-1H-pyridin-4-one
• Synonyms: 2,6-Bis(2-pyridyl)-4(1H)-pyridone; 2,6-双(2-吡啶基)-4(1H)-吡啶酮

Database IDs

• CAS Number: 128143-88-4
• MDL Number: MFCD01321386
• PubChem SID: 162244597; 24871886
• PubChem CID: 619353

CALCULATED PROPERTIES

• Acid pKa: 8.108871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.176613
• LogD (pH = 7.4): 1.1285242
• Log P: 1.2059165
• Molar Refractivity: 73.9248 cm^3
• Polarizability: 27.476326 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C15H11N3O

DETAILS

Sigma Aldrich - 483370

Packaging
1 g in glass bottle
500 mg in glass bottle