methyl 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate

• ChemBase ID: 59608
• Molecular Formular: C13H12O5
• Molecular Mass: 248.23138
• Monoisotopic Mass: 248.06847348
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C13H12O5/c1-7-9-4-3-8(14)5-11(9)18-13(16)10(7)6-12(15)17-2/h3-5,14H,6H2,1-2H3
• InChIKey: CXVNWNKFVYXEHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate
• IUPAC Traditional name: methyl 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
• Synonyms: methyl 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate; Methyl (7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-acetate

Database IDs

• MDL Number: MFCD03661530
• PubChem SID: 162064371
• PubChem CID: 5396665

CALCULATED PROPERTIES

• Log P: 1.4449604
• Molar Refractivity: 63.2041 cm^3
• Polarizability: 24.484652 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.7656455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4426258
• LogD (pH = 7.4): 1.2905391

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds