methyl 2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetate

• ChemBase ID: 59876
• Molecular Formular: C13H12O5
• Molecular Mass: 248.23138
• Monoisotopic Mass: 248.06847348
• SMILES: c12c(c(cc(=O)o1)CC(=O)OC)ccc(c2C)O
• Canonical SMILES: COC(=O)Cc1cc(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C13H12O5/c1-7-10(14)4-3-9-8(5-11(15)17-2)6-12(16)18-13(7)9/h3-4,6,14H,5H2,1-2H3
• InChIKey: WMUYFTOUXUEMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetate
• IUPAC Traditional name: methyl 2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetate
• Synonyms: Methyl (7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)-acetate

Database IDs

• MDL Number: MFCD06001867
• PubChem SID: 162064639
• PubChem CID: 5513690

CALCULATED PROPERTIES

• Acid pKa: 8.203654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5619779
• LogD (pH = 7.4): 1.4998392
• Log P: 1.5628313
• Molar Refractivity: 63.8882 cm^3
• Polarizability: 24.412767 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false