2-(pyridin-4-yl)-4H-benzo[h]chromen-4-one

• ChemBase ID: 16105
• Molecular Formular: C18H11NO2
• Molecular Mass: 273.28544
• Monoisotopic Mass: 273.0789786
• SMILES: c12oc(cc(=O)c1ccc1c2cccc1)c1ccncc1
• Canonical SMILES: O=c1cc(oc2c1ccc1c2cccc1)c1ccncc1
• InChI: InChI=1S/C18H11NO2/c20-16-11-17(13-7-9-19-10-8-13)21-18-14-4-2-1-3-12(14)5-6-15(16)18/h1-11H
• InChIKey: LZCOBWKVDSSOBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-4H-benzo[h]chromen-4-one
• IUPAC Traditional name: 2-(pyridin-4-yl)benzo[h]chromen-4-one
• Synonyms: 2-Pyridin-4-yl-benzo[h]chromen-4-one

Database IDs

• CAS Number: 2110-25-0
• MDL Number: MFCD06753112
• PubChem SID: 160979412
• PubChem CID: 3163532

CALCULATED PROPERTIES

• Acid pKa: 15.263155
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7191808
• LogD (pH = 7.4): 2.7389302
• Log P: 2.7391894
• Molar Refractivity: 81.2645 cm^3
• Polarizability: 31.925625 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false