methyl 4-oxo-3,4-dihydro-2H-1-benzopyran-6-carboxylate

• ChemBase ID: 802981
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: C1COc2ccc(cc2C1=O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)C(=O)CCO2
• InChI: InChI=1S/C11H10O4/c1-14-11(13)7-2-3-10-8(6-7)9(12)4-5-15-10/h2-3,6H,4-5H2,1H3
• InChIKey: LVJGGWLNOHXSKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxo-3,4-dihydro-2H-1-benzopyran-6-carboxylate
• IUPAC Traditional name: methyl 4-oxo-2,3-dihydro-1-benzopyran-6-carboxylate
• Synonyms: METHYL 4-OXOCHROMANE-6-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 14.147498
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3150408
• LogD (pH = 7.4): 1.3150407
• Log P: 1.3150408
• Molar Refractivity: 53.0896 cm^3
• Polarizability: 20.315868 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%