9-methyl-2H,3H,4H,7H-chromeno[6,7-b][1,4]oxazin-7-one

• ChemBase ID: 14282
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c12c(cc3c(c1)OCCN3)oc(=O)cc2C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc1c(c2)OCCN1
• InChI: InChI=1S/C12H11NO3/c1-7-4-12(14)16-10-6-9-11(5-8(7)10)15-3-2-13-9/h4-6,13H,2-3H2,1H3
• InChIKey: PLHFTXHOILCZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-2H,3H,4H,7H-chromeno[6,7-b][1,4]oxazin-7-one
• IUPAC Traditional name: 9-methyl-2H,3H,4H-chromeno[6,7-b][1,4]oxazin-7-one
• Synonyms: 8-Methyl-3,4-dihydro-2H-1,5-dioxa-4-aza-anthracen-6-one

Database IDs

• MDL Number: MFCD01994610
• PubChem SID: 160977589
• PubChem CID: 788071

CALCULATED PROPERTIES

• Acid pKa: 18.005278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2176523
• LogD (pH = 7.4): 1.2262257
• Log P: 1.2263361
• Molar Refractivity: 60.5186 cm^3
• Polarizability: 22.322702 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false