Home > Compound List > Compound details
146698-96-6 molecular structure
click picture or here to close

7-ethoxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

ChemBase ID: 168490
Molecular Formular: C17H14O4
Molecular Mass: 282.29066
Monoisotopic Mass: 282.08920893
SMILES and InChIs

SMILES:
c12c(ccc(c1)OCC)c(=O)c(co2)c1ccc(cc1)O
Canonical SMILES:
CCOc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O
InChI:
InChI=1S/C17H14O4/c1-2-20-13-7-8-14-16(9-13)21-10-15(17(14)19)11-3-5-12(18)6-4-11/h3-10,18H,2H2,1H3
InChIKey:
YMGLMEIZDQKJBW-UHFFFAOYSA-N

Cite this record

CBID:168490 http://www.chembase.cn/molecule-168490.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-ethoxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
IUPAC Traditional name
7-ethoxy-3-(4-hydroxyphenyl)chromen-4-one
Synonyms
7-Ethoxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
7-O-Ethyldaidzein
CAS Number
146698-96-6
PubChem SID
162262622
PubChem CID
4198873

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E911500 external link Add to cart
PubChem 4198873 external link
Data Source Data ID Price
TRC
E911500 external link Add to cart Please log in.
Data Source Data ID
PubChem 4198873 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.963234  H Acceptors
H Donor LogD (pH = 5.5) 3.2329912 
LogD (pH = 7.4) 3.2215014  Log P 3.2331398 
Molar Refractivity 78.9329 cm3 Polarizability 30.228062 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
210-212°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E911500 external link
A potent inhibitor of MOA and aldehyde dehydrogenase isozyme (ALDH2).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Rooke, N., et al.: J. Med. Chem., 43, 4169 (2000)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle