Home > Compound List > Compound details
5487-33-2 molecular structure
click picture or here to close

2-[3-(benzyloxy)-4-methoxyphenyl]acetic acid

ChemBase ID: 161799
Molecular Formular: C16H16O4
Molecular Mass: 272.29584
Monoisotopic Mass: 272.10485899
SMILES and InChIs

SMILES:
c1c(c(ccc1CC(=O)O)OC)OCc1ccccc1
Canonical SMILES:
COc1ccc(cc1OCc1ccccc1)CC(=O)O
InChI:
InChI=1S/C16H16O4/c1-19-14-8-7-13(10-16(17)18)9-15(14)20-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,17,18)
InChIKey:
WXWWJUKMWNYILA-UHFFFAOYSA-N

Cite this record

CBID:161799 http://www.chembase.cn/molecule-161799.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(benzyloxy)-4-methoxyphenyl]acetic acid
IUPAC Traditional name
[3-(benzyloxy)-4-methoxyphenyl]acetic acid
Synonyms
4-Methoxy-3-(phenylmethoxy)benzeneacetic Acid
3-(Benzyloxy)-4-methoxyphenylacetic Acid
NSC 131754
3-(Benzyloxy)-4-methoxyphenylacetic Acid
CAS Number
5487-33-2
PubChem SID
162255934
PubChem CID
280276

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B286415 external link Add to cart
PubChem 280276 external link
Data Source Data ID Price
TRC
B286415 external link Add to cart Please log in.
Data Source Data ID
PubChem 280276 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.881103  H Acceptors
H Donor LogD (pH = 5.5) 1.3962102 
LogD (pH = 7.4) -0.20312697  Log P 3.0201247 
Molar Refractivity 74.9046 cm3 Polarizability 29.145777 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
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Beige Solid 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 - B286415 external link
Reagent used in the preparation of inhibitors and antiinflammatory agents.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle