8-methyl-4-oxo-4H-chromene-2-carboxylic acid

• ChemBase ID: 18797
• Molecular Formular: C11H8O4
• Molecular Mass: 204.17882
• Monoisotopic Mass: 204.04225874
• SMILES: c1(oc2c(c(=O)c1)cccc2C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(=O)c2c(o1)c(C)ccc2
• InChI: InChI=1S/C11H8O4/c1-6-3-2-4-7-8(12)5-9(11(13)14)15-10(6)7/h2-5H,1H3,(H,13,14)
• InChIKey: PGSGLTSKIQNWBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-4-oxo-4H-chromene-2-carboxylic acid
• IUPAC Traditional name: 8-methyl-4-oxochromene-2-carboxylic acid
• Synonyms: 8-Methyl-4-oxo-4H-chromene-2-carboxylic acid

Database IDs

• MDL Number: MFCD02954228
• PubChem SID: 160982104
• PubChem CID: 847717

CALCULATED PROPERTIES

• Log P: 1.8105284
• Molar Refractivity: 53.6346 cm^3
• Polarizability: 19.777094 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 2.4408562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1484874
• LogD (pH = 7.4): -1.7043083

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false