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1189956-39-5 molecular structure
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7-(2H5)ethoxy-2H-chromen-2-one

ChemBase ID: 168333
Molecular Formular: C11H10O3
Molecular Mass: 190.1953
Monoisotopic Mass: 190.06299418
SMILES and InChIs

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

Cite this record

CBID:168333 http://www.chembase.cn/molecule-168333.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1189956-39-5
PubChem SID
162262465
PubChem CID
71316510

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E891727 external link Add to cart
PubChem 71316510 external link
Data Source Data ID Price
TRC
E891727 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316510 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9824963  LogD (pH = 7.4) 1.9824963 
Log P 1.9824963  Molar Refractivity 52.7604 cm3
Polarizability 20.058987 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E891727 external link
A deuterated substrate for CYP2B6.

REFERENCES

REFERENCES

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  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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