3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)propanoic acid

• ChemBase ID: 114684
• Molecular Formular: C13H12O5
• Molecular Mass: 248.23138
• Monoisotopic Mass: 248.06847348
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)O)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cc2c(C)cc(=O)oc2cc1O
• InChI: InChI=1S/C13H12O5/c1-7-4-13(17)18-11-6-10(14)8(5-9(7)11)2-3-12(15)16/h4-6,14H,2-3H2,1H3,(H,15,16)
• InChIKey: DYXPGFOHADKNAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)propanoic acid
• IUPAC Traditional name: 3-(7-hydroxy-4-methyl-2-oxochromen-6-yl)propanoic acid
• Synonyms: 3-(7-Hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)propanoic acid

Database IDs

• MDL Number: MFCD09259071
• PubChem SID: 162101131
• PubChem CID: 24278916

CALCULATED PROPERTIES

• Acid pKa: 3.7034476
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.06298745
• LogD (pH = 7.4): -1.6371338
• Log P: 1.8615059
• Molar Refractivity: 63.7201 cm^3
• Polarizability: 24.240133 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.836

Product Information

• Purity: 93%
• Classification: Derivatives & analogs of Natural Compounds