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318-98-9 molecular structure
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[2-hydroxy-3-(naphthalen-1-yloxy)propyl](propan-2-yl)amine hydrochloride

ChemBase ID: 44459
Molecular Formular: C16H22ClNO2
Molecular Mass: 295.80438
Monoisotopic Mass: 295.13390663
SMILES and InChIs

SMILES:
c12c(OCC(CNC(C)C)O)cccc1cccc2.Cl
Canonical SMILES:
OC(COc1cccc2c1cccc2)CNC(C)C.Cl
InChI:
InChI=1S/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H
InChIKey:
ZMRUPTIKESYGQW-UHFFFAOYSA-N

Cite this record

CBID:44459 http://www.chembase.cn/molecule-44459.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-hydroxy-3-(naphthalen-1-yloxy)propyl](propan-2-yl)amine hydrochloride
1-(naphthalen-1-yloxy)-3-[(propan-2-yl)amino]propan-2-ol hydrochloride
IUPAC Traditional name
propranolol hydrochloride
1-(isopropylamino)-3-(naphthalen-1-yloxy)propan-2-ol hydrochloride
Synonyms
Propranolol hydrochloride
(±)-1-Isopropylamino-3-(1-naphthyloxy)-2-propanol hydrochloride
DL-Propranolol hydrochloride
(±)-Propranolol hydrochloride
Propranolol HCl
(2R)-1-[(1-Methylethyl)amino]-3-(1-naphthalenyloxy)-2-propanol Hydrochloride
(+)-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol Hydrochloride
(+)-Anapriline
(+)-Propranolol Hydrochloride
(R)-(+)-Propranolol Hydrochloride
AY 20694
Dexpropranolol Hydrochloride
ICI 47319
d-Anapriline
d-Propranolol Hydrochloride
(R)-Propranolol Hydrochloride
1[(1-Methylethyl)amino]-3-(1-naphthalenyloxy)-2-propanol Hydrochloride
Angilol
Apsolol
Bedranol
Beprane
Berkolol
Beta-Tablinen
AY-64043
ICI-45520
NCS-91523
rac-Propranolol Hydrochloride
1-Isopropylamino-3-(1-naphthyloxy)-2-propanol hydrochloride
(+/-)-盐酸普萘洛尔
CAS Number
318-98-9
13071-11-9
EC Number
206-268-7
MDL Number
MFCD00012558
Beilstein Number
4164259
Merck Index
147840
PubChem SID
162049222
PubChem CID
62882

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.08793  H Acceptors
H Donor LogD (pH = 5.5) -0.6095358 
LogD (pH = 7.4) 0.3584574  Log P 2.583696 
Molar Refractivity 76.8257 cm3 Polarizability 31.766071 Å3
Polar Surface Area 41.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
H2O: soluble50 mg/mL, clear, colorless expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White to Light-Yellow Solid expand Show data source
Melting Point
163-165°C expand Show data source
163-166°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
UB7525000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301 expand Show data source
H302 expand Show data source
GHS Precautionary statements
P264-P270-P301+P310-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Target
Adrenergic Receptor expand Show data source
Purity
>95% expand Show data source
≥98.0% (TLC) expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Salt Data
HCl expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C16H21NO2 · HCl expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P831790 external link
The R-enantiomer of Propranolol (P831800). β-Adrenergic blocker. Antihypertensive; antianginal; antiarrhythmic (class II).
Toronto Research Chemicals - P831800 external link
β-Adrenergic blocker. Antihypertensive; antianginal; antiarrhythmic (class II).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bond, et al.: Nature, 213, 721 (1967)
  • • Hansteen, V., et al.: Br. Med. J., 284, 155 (1967)
  • • Diamond, S., et al.: J. Clin. Pharmacol., 28, 193 (1967)
  • • Bond, et al.: Nature, 213, 721 (1967)
  • • Hansteen, V., et al.: Br. Med. J., 284, 155 (1967)
  • • Diamond, S., et al.: J. Clin. Pharmacol., 28, 193 (1967)
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PATENTS

PATENTS

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INTERNET

INTERNET

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