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

• ChemBase ID: 14492
• Molecular Formular: C13H12O5
• Molecular Mass: 248.23138
• Monoisotopic Mass: 248.06847348
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)O)C)ccc(c2)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C13H12O5/c1-7-9-3-2-8(14)6-11(9)18-13(17)10(7)4-5-12(15)16/h2-3,6,14H,4-5H2,1H3,(H,15,16)
• InChIKey: YFGDSAVPKKKVDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02331355
• PubChem SID: 160977799
• PubChem CID: 5310805

CALCULATED PROPERTIES

• Acid pKa: 3.6633606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.09280689
• LogD (pH = 7.4): -1.7273397
• Log P: 1.7436349
• Molar Refractivity: 63.036 cm^3
• Polarizability: 24.242327 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds