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1189649-47-5 molecular structure
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{2-hydroxy-3-[2-(prop-2-en-1-yloxy)phenoxy]propyl}[(2H7)propan-2-yl]amine hydrochloride

ChemBase ID: 176118
Molecular Formular: C15H24ClNO3
Molecular Mass: 301.80896
Monoisotopic Mass: 301.14447131
SMILES and InChIs

SMILES:
c1ccc(c(c1)OCC(CNC(C)C)O)OCC=C.Cl
Canonical SMILES:
C=CCOc1ccccc1OCC(CNC(C)C)O.Cl
InChI:
InChI=1S/C15H23NO3.ClH/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3;/h4-8,12-13,16-17H,1,9-11H2,2-3H3;1H
InChIKey:
COAJXCLTPGGDAJ-UHFFFAOYSA-N

Cite this record

CBID:176118 http://www.chembase.cn/molecule-176118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-hydroxy-3-[2-(prop-2-en-1-yloxy)phenoxy]propyl}[(2H7)propan-2-yl]amine hydrochloride
IUPAC Traditional name
{2-hydroxy-3-[2-(prop-2-en-1-yloxy)phenoxy]propyl}(2H7)propan-2-ylamine hydrochloride
Synonyms
1-[(1-Methylethyl-d7)amino]-3-[2-(2-propen-1-yloxy)phenoxy]-2-propanol Hydrochloride
1-(Isopropylamino-d7)-2-hydroxy-3-[o-(allyloxy)phenoxy]propane Hydrochloride
Coretal-d7
Laracor-d7
Paritane-d7
Trasacor-d7
Oxprenolol-d7 Hydrochloride
CAS Number
1189649-47-5
PubChem SID
164232028
PubChem CID
46782657

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O870502 external link Add to cart
PubChem 46782657 external link
Data Source Data ID Price
TRC
O870502 external link Add to cart Please log in.
Data Source Data ID
PubChem 46782657 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.08779  H Acceptors
H Donor LogD (pH = 5.5) -1.0254339 
LogD (pH = 7.4) -0.057440292  Log P 2.1677978 
Molar Refractivity 76.0014 cm3 Polarizability 30.160152 Å3
Polar Surface Area 50.72 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
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
97-98°C expand Show data source
Storage Condition
-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 - O870502 external link
β-Adrenergic blocker. Antihypertensive, antianginal, antiarrhythmic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Garteiz, et al.: J. Pharmacol. Exp. Ther., 179, 354 (1971)
  • • Taylor, S.H., et al.: N. Engl. J. Med., 307, 1293 (1971)
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PATENTS

PATENTS

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INTERNET

INTERNET

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