4-methyl-2-oxo-2H-chromene-3-carboxylic acid

• ChemBase ID: 118128
• Molecular Formular: C11H8O4
• Molecular Mass: 204.17882
• Monoisotopic Mass: 204.04225874
• SMILES: c1(c(=O)oc2c(c1C)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1c(=O)oc2c(c1C)cccc2
• InChI: InChI=1S/C11H8O4/c1-6-7-4-2-3-5-8(7)15-11(14)9(6)10(12)13/h2-5H,1H3,(H,12,13)
• InChIKey: PZHSARNBSOWZHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-oxochromene-3-carboxylic acid
• Synonyms: 4-methyl-2-oxo-2H-chromene-3-carboxylic acid

Database IDs

• CAS Number: 833-31-8
• MDL Number: MFCD06208395
• PubChem SID: 162089501
• PubChem CID: 13122582

CALCULATED PROPERTIES

• Acid pKa: 3.250581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.55964845
• LogD (pH = 7.4): -1.7661109
• Log P: 1.6699973
• Molar Refractivity: 51.9049 cm^3
• Polarizability: 19.933002 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Partition Coefficient: 1.772
• Hydrophobicity(logP): 1.741

Product Information

• Purity: 95%; 95+%