7-(2-hydroxyethoxy)-4-methyl-2H-chromen-2-one

• ChemBase ID: 113358
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: c12oc(=O)cc(c1ccc(c2)OCCO)C
• Canonical SMILES: OCCOc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C12H12O4/c1-8-6-12(14)16-11-7-9(15-5-4-13)2-3-10(8)11/h2-3,6-7,13H,4-5H2,1H3
• InChIKey: MECBRMAYAIRLRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-hydroxyethoxy)-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-(2-hydroxyethoxy)-4-methylchromen-2-one
• Synonyms: 7-(2-Hydroxy-ethoxy)-4-methyl-chromen-2-one

Database IDs

• MDL Number: MFCD00719334
• PubChem SID: 162097845
• PubChem CID: 1732757

CALCULATED PROPERTIES

• Acid pKa: 15.102171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.234981
• LogD (pH = 7.4): 1.234981
• Log P: 1.234981
• Molar Refractivity: 58.5861 cm^3
• Polarizability: 22.536306 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.518

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds