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14133-90-5 molecular structure
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4-[2-hydroxy-3-(propylamino)propoxy]naphthalen-1-ol

ChemBase ID: 171209
Molecular Formular: C16H21NO3
Molecular Mass: 275.34284
Monoisotopic Mass: 275.15214354
SMILES and InChIs

SMILES:
c1(ccc(c2c1cccc2)O)OCC(CNCCC)O
Canonical SMILES:
CCCNCC(COc1ccc(c2c1cccc2)O)O
InChI:
InChI=1S/C16H21NO3/c1-2-9-17-10-12(18)11-20-16-8-7-15(19)13-5-3-4-6-14(13)16/h3-8,12,17-19H,2,9-11H2,1H3
InChIKey:
VNEVYWUJEGCYPZ-UHFFFAOYSA-N

Cite this record

CBID:171209 http://www.chembase.cn/molecule-171209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-hydroxy-3-(propylamino)propoxy]naphthalen-1-ol
IUPAC Traditional name
4-[2-hydroxy-3-(propylamino)propoxy]naphthalen-1-ol
Synonyms
4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]-1-naphthalenol Hydrochloride
rac-4-Hydroxy Propranolol Hydrochloride
CAS Number
14133-90-5
PubChem SID
164227119
PubChem CID
45039504

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H952545 external link Add to cart
PubChem 45039504 external link
Data Source Data ID Price
TRC
H952545 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039504 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.328618  H Acceptors
H Donor LogD (pH = 5.5) -0.80977964 
LogD (pH = 7.4) 0.13554987  Log P 1.6619642 
Molar Refractivity 78.9118 cm3 Polarizability 32.33075 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
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Purple Solid expand Show data source
Melting Point
167-169°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 - H952545 external link
A metabolite of Propranolol.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Walle, T., et al.: Drug Metab. Dispos., 13, 204 (1985)
  • • Mason, R., et al.: J. Med. Chem., 34, 869 (1985)
  • • Anderson, R., et al.: Biochem. Pharmacol., 52, 341 (1985)
  • • Hung, D., et al.: J. Pharmacol. Exp. Ther., 297, 780 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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