7-ethoxy-2H-chromen-2-one

• ChemBase ID: 75528
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: o1c(=O)ccc2c1cc(cc2)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-ethoxy-2H-chromen-2-one
• IUPAC Traditional name: 7-ethoxycoumarin
• Synonyms: Ethylumbelliferone; 7-Ethoxycoumarin; 7-Ethoxy-1-benzopyran-2-one; 7-Ethoxycoumarin; 7-乙氧基香豆素

Database IDs

• CAS Number: 31005-02-4
• EC Number: 250-429-4
• MDL Number: MFCD00006877
• Beilstein Number: 146200
• PubChem SID: 24894404; 162040446
• PubChem CID: 35703

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: 20.058218 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90 °C(lit.); 88-91°C; 90-92°C
• Fluorescence: λex 323 nm; λem 386 nm

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%; 99.5%
• Empirical Formula (Hill Notation): C11H10O3

DETAILS

MP Biomedicals - 02195171

Crystalline
Substrate for fluorometric assay of microsomal monooxygenase activity.

MP Biomedicals - 05214921

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E1379

Biochem/physiol Actions
Substrate for CYP2B6
包装
1 g in glass bottle
25, 100, 500 mg in glass bottle

Sigma Aldrich - 195642

Application
Excellent substrate for a rapid, sensitive, fluorometric assay of microsomal monooxygenase activity.1,2
Biochem/physiol Actions
Substrate for CYP2B6
Packaging
1 g in glass bottle
100 mg in glass bottle

Toronto Research Chemicals - E891725

A substrate for cytochrome 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)