3-methyl-1-oxo-1H-isochromene-4-carboxylic acid

• ChemBase ID: 118129
• Molecular Formular: C11H8O4
• Molecular Mass: 204.17882
• Monoisotopic Mass: 204.04225874
• SMILES: c1(c(oc(=O)c2c1cccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C11H8O4/c1-6-9(10(12)13)7-4-2-3-5-8(7)11(14)15-6/h2-5H,1H3,(H,12,13)
• InChIKey: QSZOBUZRHRZWBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-oxo-1H-isochromene-4-carboxylic acid
• IUPAC Traditional name: 3-methyl-1-oxoisochromene-4-carboxylic acid
• Synonyms: 3-methyl-1-oxo-1H-isochromene-4-carboxylic acid

Database IDs

• CAS Number: 16984-81-9
• MDL Number: MFCD00666002
• PubChem SID: 162089453
• PubChem CID: 12353985

CALCULATED PROPERTIES

• Acid pKa: 2.6885946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9894681
• LogD (pH = 7.4): -1.7552602
• Log P: 1.7465502
• Molar Refractivity: 53.3043 cm^3
• Polarizability: 19.919355 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.49

Product Information

• Purity: 95+%