methyl 3-oxo-3,4-dihydro-2H-1-benzopyran-7-carboxylate

• ChemBase ID: 802979
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: C1(=O)COc2cc(ccc2C1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)OCC(=O)C2
• InChI: InChI=1S/C11H10O4/c1-14-11(13)8-3-2-7-4-9(12)6-15-10(7)5-8/h2-3,5H,4,6H2,1H3
• InChIKey: XAEOBUFKCGKRSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-3,4-dihydro-2H-1-benzopyran-7-carboxylate
• IUPAC Traditional name: methyl 3-oxo-2,4-dihydro-1-benzopyran-7-carboxylate
• Synonyms: METHYL 3-OXOCHROMANE-7-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 12.669576
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4877543
• LogD (pH = 7.4): 1.487752
• Log P: 1.4877543
• Molar Refractivity: 52.8461 cm^3
• Polarizability: 20.331598 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%