7-hydroxy-4-(pyridin-3-yl)-2H-chromen-2-one

• ChemBase ID: 10057
• Molecular Formular: C14H9NO3
• Molecular Mass: 239.22616
• Monoisotopic Mass: 239.05824315
• SMILES: c1c(cc2c(c1)c(cc(=O)o2)c1cnccc1)O
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)cc2c1cccnc1
• InChI: InChI=1S/C14H9NO3/c16-10-3-4-11-12(9-2-1-5-15-8-9)7-14(17)18-13(11)6-10/h1-8,16H
• InChIKey: NXHVMYDCZZUVML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-(pyridin-3-yl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-(pyridin-3-yl)chromen-2-one
• Synonyms: 7-Hydroxy-4-(pyridin-3-yl)coumarin

Database IDs

• CAS Number: 109512-76-7
• MDL Number: MFCD01941325
• PubChem SID: 160973364
• PubChem CID: 5702837

CALCULATED PROPERTIES

• Acid pKa: 7.6927648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6452686
• LogD (pH = 7.4): 1.5170772
• Log P: 1.6953205
• Molar Refractivity: 74.9253 cm^3
• Polarizability: 24.9895 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >230°C(dec); >230(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false