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62572-90-1 molecular structure
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3-[4-(2-methoxyethyl)phenoxy]propane-1,2-diol

ChemBase ID: 172739
Molecular Formular: C12H18O4
Molecular Mass: 226.26892
Monoisotopic Mass: 226.12050906
SMILES and InChIs

SMILES:
OCC(COc1ccc(cc1)CCOC)O
Canonical SMILES:
COCCc1ccc(cc1)OCC(CO)O
InChI:
InChI=1S/C12H18O4/c1-15-7-6-10-2-4-12(5-3-10)16-9-11(14)8-13/h2-5,11,13-14H,6-9H2,1H3
InChIKey:
MELFVOGWPJFQBB-UHFFFAOYSA-N

Cite this record

CBID:172739 http://www.chembase.cn/molecule-172739.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[4-(2-methoxyethyl)phenoxy]propane-1,2-diol
IUPAC Traditional name
3-[4-(2-methoxyethyl)phenoxy]propane-1,2-diol
Synonyms
H 93/82
3-[4-(2-Methoxyethyl)phenoxy]-1,2-propanediol
CAS Number
62572-90-1
PubChem SID
164228649
PubChem CID
13186849

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M226140 external link Add to cart
PubChem 13186849 external link
Data Source Data ID Price
TRC
M226140 external link Add to cart Please log in.
Data Source Data ID
PubChem 13186849 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.624308  H Acceptors
H Donor LogD (pH = 5.5) 0.6595755 
LogD (pH = 7.4) 0.6595753  Log P 0.6595755 
Molar Refractivity 61.0981 cm3 Polarizability 23.919838 Å3
Polar Surface Area 58.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Low Melting Solid expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere 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 - M226140 external link
A new byproduct detected in Metoprolol tartrate. Metoprolol (M338790) impurity.

REFERENCES

REFERENCES

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  • • Erickson, M., et al.: J. Pharmac. Biomed. Anal., 13, 567 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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