5H-chromeno[2,3-b]pyridin-5-one

• ChemBase ID: 78818
• Molecular Formular: C12H7NO2
• Molecular Mass: 197.18948
• Monoisotopic Mass: 197.04767847
• SMILES: o1c2c(cccn2)c(=O)c2c1cccc2
• Canonical SMILES: O=c1c2ccccc2oc2c1cccn2
• InChI: InChI=1S/C12H7NO2/c14-11-8-4-1-2-6-10(8)15-12-9(11)5-3-7-13-12/h1-7H
• InChIKey: KWFWIGXYOMVRSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H-chromeno[2,3-b]pyridin-5-one
• IUPAC Traditional name: chromeno[2,3-b]pyridin-5-one
• Synonyms: 5H-chromeno[2,3-b]pyridin-5-one

Database IDs

• CAS Number: 6537-46-8
• MDL Number: MFCD00052253
• PubChem SID: 162043581
• PubChem CID: 659312

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3364177
• LogD (pH = 7.4): 2.3364253
• Log P: 2.3364253
• Molar Refractivity: 54.9729 cm^3
• Polarizability: 21.085966 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%