7-hydroxy-4-(pyridin-4-yl)-2H-chromen-2-one

• ChemBase ID: 61435
• Molecular Formular: C14H9NO3
• Molecular Mass: 239.22616
• Monoisotopic Mass: 239.05824315
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)O)c1ccncc1
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)cc2c1ccncc1
• InChI: InChI=1S/C14H9NO3/c16-10-1-2-11-12(9-3-5-15-6-4-9)8-14(17)18-13(11)7-10/h1-8,16H
• InChIKey: PTBKPYBPJZBSMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-(pyridin-4-yl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-(pyridin-4-yl)chromen-2-one
• Synonyms: 7-Hydroxy-4-(4-pyridyl)coumarin

Database IDs

• CAS Number: 92906-36-0
• MDL Number: MFCD01752122
• PubChem SID: 162027176
• PubChem CID: 5702839

CALCULATED PROPERTIES

• Acid pKa: 7.712663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6424794
• LogD (pH = 7.4): 1.5236092
• Log P: 1.6953205
• Molar Refractivity: 74.9253 cm^3
• Polarizability: 24.98876 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false