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

• ChemBase ID: 10061
• Molecular Formular: C14H9NO3
• Molecular Mass: 239.22616
• Monoisotopic Mass: 239.05824315
• SMILES: c1c(cc2c(c1)c(cc(=O)o2)c1ncccc1)O
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)cc2c1ccccn1
• InChI: InChI=1S/C14H9NO3/c16-9-4-5-10-11(12-3-1-2-6-15-12)8-14(17)18-13(10)7-9/h1-8,16H
• InChIKey: WJXWVAVFUWNSBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 386704-10-5
• MDL Number: MFCD01941327
• PubChem SID: 160973368
• PubChem CID: 5706571

CALCULATED PROPERTIES

• Acid pKa: 7.5937853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0728881
• LogD (pH = 7.4): 1.868025
• Log P: 2.0811708
• Molar Refractivity: 74.5533 cm^3
• Polarizability: 24.991146 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >250°C(dec); >250(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false