3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxylic acid

• ChemBase ID: 113720
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: C1(=O)OC(C(=O)O)(Cc2c1cccc2)C
• Canonical SMILES: OC(=O)C1(C)OC(=O)c2c(C1)cccc2
• InChI: InChI=1S/C11H10O4/c1-11(10(13)14)6-7-4-2-3-5-8(7)9(12)15-11/h2-5H,6H2,1H3,(H,13,14)
• InChIKey: XHMJBIRHDOBCBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxylic acid
• IUPAC Traditional name: 3-methyl-1-oxo-4H-2-benzopyran-3-carboxylic acid
• Synonyms: 3-Methyl-1-oxo-3,4-dihydro-1H-isochromene-3-carboxylic acid

Database IDs

• MDL Number: MFCD03131848
• PubChem SID: 162098583
• PubChem CID: 2983547

CALCULATED PROPERTIES

• Acid pKa: 3.266954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27485147
• LogD (pH = 7.4): -1.493576
• Log P: 1.9393167
• Molar Refractivity: 51.9361 cm^3
• Polarizability: 20.105965 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.786
• Hydrophobicity(logP): 1.701

Product Information

• Purity: 93%; 95%