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887354-66-7 molecular structure
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1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)ethan-1-one

ChemBase ID: 167865
Molecular Formular: C14H12O5
Molecular Mass: 260.24208
Monoisotopic Mass: 260.06847348
SMILES and InChIs

SMILES:
c1(ccc(c(c1)O)C(=O)Cc1cc(c(cc1)O)O)O
Canonical SMILES:
Oc1ccc(c(c1)O)C(=O)Cc1ccc(c(c1)O)O
InChI:
InChI=1S/C14H12O5/c15-9-2-3-10(13(18)7-9)12(17)5-8-1-4-11(16)14(19)6-8/h1-4,6-7,15-16,18-19H,5H2
InChIKey:
HYSCQSOORVAXEH-UHFFFAOYSA-N

Cite this record

CBID:167865 http://www.chembase.cn/molecule-167865.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)ethan-1-one
IUPAC Traditional name
1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)ethanone
Synonyms
[1-(2,4-Dihydroxyphenyl)-2-(3',4'-dihydroxyphenyl)ethanone
2,3’,4,4’-Tetrahydrodeoxybenzoin
CAS Number
887354-66-7
PubChem SID
162261998
PubChem CID
5199524

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D454460 external link Add to cart
PubChem 5199524 external link
Data Source Data ID Price
TRC
D454460 external link Add to cart Please log in.
Data Source Data ID
PubChem 5199524 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.857319  H Acceptors
H Donor LogD (pH = 5.5) 2.7990813 
LogD (pH = 7.4) 2.6705475  Log P 2.800972 
Molar Refractivity 69.1063 cm3 Polarizability 26.108522 Å3
Polar Surface Area 97.99 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
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Yellow 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

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Biosci. Biotechnol. Biochem., 57(1)
  • • 107 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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