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70424-94-1 molecular structure
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methyl 3,4,5-tris(benzyloxy)benzoate

ChemBase ID: 174428
Molecular Formular: C29H26O5
Molecular Mass: 454.51374
Monoisotopic Mass: 454.17802393
SMILES and InChIs

SMILES:
c1(c(c(cc(c1)C(=O)OC)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
Canonical SMILES:
COC(=O)c1cc(OCc2ccccc2)c(c(c1)OCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C29H26O5/c1-31-29(30)25-17-26(32-19-22-11-5-2-6-12-22)28(34-21-24-15-9-4-10-16-24)27(18-25)33-20-23-13-7-3-8-14-23/h2-18H,19-21H2,1H3
InChIKey:
MAUSJTNDKNFSEU-UHFFFAOYSA-N

Cite this record

CBID:174428 http://www.chembase.cn/molecule-174428.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3,4,5-tris(benzyloxy)benzoate
IUPAC Traditional name
methyl 3,4,5-tris(benzyloxy)benzoate
Synonyms
3,4,5-Tris(phenylmethoxy)benzoic Acid Methyl Ester
Methyl 3,4,5-Tribenzyloxybenzoate
Methyl Tri-O-benzylgallate
NSC 525276
Methyl 3,4,5-Tris(benzyloxy)benzoate
CAS Number
70424-94-1
PubChem SID
164230338
PubChem CID
352181

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M331285 external link Add to cart
PubChem 352181 external link
Data Source Data ID Price
TRC
M331285 external link Add to cart Please log in.
Data Source Data ID
PubChem 352181 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.6771283  LogD (pH = 7.4) 6.6771283 
Log P 6.6771283  Molar Refractivity 131.3107 cm3
Polarizability 51.08274 Å3 Polar Surface Area 53.99 Å2
Rotatable Bonds 11  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M331285 external link
Intermediate in the production of Gallic Acid derivatives.

REFERENCES

REFERENCES

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  • • Dodo, K., et al.: Bioorg. Med. Chem., 16, 7975 (2008)
  • • Dodo, K., et al.: Chem. Pharm. Bull., 57, 190 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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