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62572-94-5 molecular structure
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2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)ethan-1-ol

ChemBase ID: 166518
Molecular Formular: C14H23NO3
Molecular Mass: 253.33732
Monoisotopic Mass: 253.1677936
SMILES and InChIs

SMILES:
CC(NCC(COc1ccc(cc1)CCO)O)C
Canonical SMILES:
OCCc1ccc(cc1)OCC(CNC(C)C)O
InChI:
InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3
InChIKey:
CUKXSBOAIJILRY-UHFFFAOYSA-N

Cite this record

CBID:166518 http://www.chembase.cn/molecule-166518.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)ethan-1-ol
IUPAC Traditional name
2-{4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}ethanol
Synonyms
4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]-benzeneethanol
(+/-)-4-[2-Hydroxy-3-(isopropylamino)propoxy]phenylethyl Alcohol
(+/-)-O-Demethylmetoprolol
H 105/22
SL 80-0088
O-Desmethyl Metoprolol
CAS Number
62572-94-5
PubChem SID
162260651
PubChem CID
162181

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D292073 external link Add to cart
PubChem 162181 external link
Data Source Data ID Price
TRC
D292073 external link Add to cart Please log in.
Data Source Data ID
PubChem 162181 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.0814295  H Acceptors
H Donor LogD (pH = 5.5) -2.077701 
LogD (pH = 7.4) -1.1097081  Log P 1.1155306 
Molar Refractivity 71.9464 cm3 Polarizability 28.420923 Å3
Polar Surface Area 61.72 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
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
70-72°C expand Show data source
Storage Condition
-20°C Freezer 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 - D292073 external link
A metabolite of Metoprolol.

REFERENCES

REFERENCES

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  • • Lennard, M.S., et al.: Br. J. Clin. Pharmacol., 14, 713 (1982)
  • • Gengo, F.M., et al.: Clin. Pharmacol. Ther., 36, 320 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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