7-(2H5)ethoxy-2H-chromen-2-one

• ChemBase ID: 168333
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c1cc(cc2c1ccc(=O)o2)OCC
• Canonical SMILES: CCOc1cc2oc(=O)ccc2cc1
• InChI: InChI=1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3
• InChIKey: LIFAQMGORKPVDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(^2H₅)ethoxy-2H-chromen-2-one
• IUPAC Traditional name: 7-(^2H₅)ethoxychromen-2-one
• Synonyms: 7-(Ethoxy-d5)-1-benzopyran-2-one; Ethylumbelliferone-d5; 7-Ethoxycoumarin-d5

Database IDs

• CAS Number: 1189956-39-5
• PubChem SID: 162262465
• PubChem CID: 71316510

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9824963
• LogD (pH = 7.4): 1.9824963
• Log P: 1.9824963
• Molar Refractivity: 52.7604 cm^3
• Polarizability: 20.058987 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E891727

A deuterated substrate for CYP2B6.

REFERENCES

• Kabumoto, H., et al.: Biosci., Biotechnol., Biochem., 73, 1922 (2009)
• Maresca, A., et al.: J. Med. Chem., 53, 335 (2009)
• Si-Ahmed, K., et al.: J. Pharm. Biomed. Anal., 51, 225 (2009)