8-methoxy-3,4-dihydro-1H-2-benzopyran-4-one

• ChemBase ID: 797110
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C1C(=O)c2cccc(c2CO1)OC
• Canonical SMILES: COc1cccc2c1COCC2=O
• InChI: InChI=1S/C10H10O3/c1-12-10-4-2-3-7-8(10)5-13-6-9(7)11/h2-4H,5-6H2,1H3
• InChIKey: CZZLWFXVPUIXFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3,4-dihydro-1H-2-benzopyran-4-one
• IUPAC Traditional name: 8-methoxy-1,3-dihydro-2-benzopyran-4-one
• Synonyms: 8-MethoxyisochroMan-4-one

Database IDs

• CAS Number: 412018-72-5

CALCULATED PROPERTIES

• Acid pKa: 17.04833
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9503278
• LogD (pH = 7.4): 0.9503278
• Log P: 0.9503278
• Molar Refractivity: 47.932 cm^3
• Polarizability: 18.389416 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%