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62117-35-5 molecular structure
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5-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}naphthalen-1-ol hydrochloride

ChemBase ID: 171207
Molecular Formular: C16H22ClNO3
Molecular Mass: 311.80378
Monoisotopic Mass: 311.12882125
SMILES and InChIs

SMILES:
c1ccc(c2c1c(ccc2)OCC(CNC(C)C)O)O.Cl
Canonical SMILES:
OC(COc1cccc2c1cccc2O)CNC(C)C.Cl
InChI:
InChI=1S/C16H21NO3.ClH/c1-11(2)17-9-12(18)10-20-16-8-4-5-13-14(16)6-3-7-15(13)19;/h3-8,11-12,17-19H,9-10H2,1-2H3;1H
InChIKey:
YYIHZCFYQOMSFB-UHFFFAOYSA-N

Cite this record

CBID:171207 http://www.chembase.cn/molecule-171207.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}naphthalen-1-ol hydrochloride
IUPAC Traditional name
5-[2-hydroxy-3-(isopropylamino)propoxy]naphthalen-1-ol hydrochloride
Synonyms
5-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]-1-naphthalenol
5'-Hydroxypropranolol Hydrochloride
ORF 12592
5-Hydroxy Propranolol Hydrochloride
CAS Number
62117-35-5
PubChem SID
164227117
PubChem CID
12672900

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H952540 external link Add to cart
PubChem 12672900 external link
Data Source Data ID Price
TRC
H952540 external link Add to cart Please log in.
Data Source Data ID
PubChem 12672900 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.279517  H Acceptors
H Donor LogD (pH = 5.5) -0.9084232 
LogD (pH = 7.4) 0.09014452  Log P 1.5519636 
Molar Refractivity 78.8066 cm3 Polarizability 32.33104 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
Pale Brown Solid expand Show data source
Melting Point
174-178°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 - H952540 external link
A metabolite of Propranolol.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Otton, S., et al.: Br. J. Clin. Pharmacol., 30, 751 (1990)
  • • Fujita, S., et al.: J. Pharmacol. Exp. Ther., 264, 226 (1990)
  • • Bichara, N., et al.: Drug Metab. Dispos., 24, 112 (1990)
  • • Tasaki, T., et al.: J. Biochem., 123, 162 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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