2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetic acid

• ChemBase ID: 59837
• Molecular Formular: C13H12O5
• Molecular Mass: 248.23138
• Monoisotopic Mass: 248.06847348
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C13H12O5/c1-6-8-3-4-10(14)7(2)12(8)18-13(17)9(6)5-11(15)16/h3-4,14H,5H2,1-2H3,(H,15,16)
• InChIKey: MCEZSAXDCRQSJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetic acid
• IUPAC Traditional name: (7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetic acid
• Synonyms: 2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetic acid; (7-Hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-acetic acid

Database IDs

• MDL Number: MFCD03713339
• PubChem SID: 162064600
• PubChem CID: 5736219

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.020863539
• LogD (pH = 7.4): -1.5499086
• Log P: 1.8124877
• Molar Refractivity: 63.4762 cm^3
• Polarizability: 24.1709 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.7082639
• H Acceptors: 4
• H Donor: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds