6,8-dimethyl-4-oxo-4H-chromene-2-carboxylic acid

• ChemBase ID: 18803
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: c1(oc2c(c(=O)c1)cc(cc2C)C)C(=O)O
• Canonical SMILES: Cc1cc(C)c2c(c1)c(=O)cc(o2)C(=O)O
• InChI: InChI=1S/C12H10O4/c1-6-3-7(2)11-8(4-6)9(13)5-10(16-11)12(14)15/h3-5H,1-2H3,(H,14,15)
• InChIKey: PQUJCDXKEIHDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-4-oxo-4H-chromene-2-carboxylic acid
• IUPAC Traditional name: 6,8-dimethyl-4-oxochromene-2-carboxylic acid
• Synonyms: 6,8-Dimethyl-4-oxo-4H-chromene-2-carboxylic acid

Database IDs

• MDL Number: MFCD03424503
• PubChem SID: 160982110
• PubChem CID: 2758554

CALCULATED PROPERTIES

• Acid pKa: 2.578247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5229527
• LogD (pH = 7.4): -1.185123
• Log P: 2.3239498
• Molar Refractivity: 58.6758 cm^3
• Polarizability: 21.532318 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false