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437999-45-6 molecular structure
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[(2S)-2-hydroxy-3-[(4-methoxynaphthalen-1-yl)oxy]propyl](propan-2-yl)amine

ChemBase ID: 170223
Molecular Formular: C17H23NO3
Molecular Mass: 289.36942
Monoisotopic Mass: 289.1677936
SMILES and InChIs

SMILES:
c1cccc2c1c(ccc2OC)OC[C@H](CNC(C)C)O
Canonical SMILES:
COc1ccc(c2c1cccc2)OC[C@H](CNC(C)C)O
InChI:
InChI=1S/C17H23NO3/c1-12(2)18-10-13(19)11-21-17-9-8-16(20-3)14-6-4-5-7-15(14)17/h4-9,12-13,18-19H,10-11H2,1-3H3/t13-/m0/s1
InChIKey:
OWXOFAQEGCLAOX-ZDUSSCGKSA-N

Cite this record

CBID:170223 http://www.chembase.cn/molecule-170223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2S)-2-hydroxy-3-[(4-methoxynaphthalen-1-yl)oxy]propyl](propan-2-yl)amine
IUPAC Traditional name
[(2S)-2-hydroxy-3-[(4-methoxynaphthalen-1-yl)oxy]propyl](isopropyl)amine
Synonyms
(2S)-1-[(4-Methoxy-1-naphthalenyl)oxy]-3-[(1-methylethyl)amino]-2-propanol
(S)-4-Hydroxy 4'-Methoxy Propranolol
CAS Number
437999-45-6
PubChem SID
164226133
PubChem CID
71748875

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H825500 external link Add to cart
PubChem 71748875 external link
Data Source Data ID Price
TRC
H825500 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748875 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.08793  H Acceptors
H Donor LogD (pH = 5.5) -0.7672071 
LogD (pH = 7.4) 0.20078613  Log P 2.4260247 
Molar Refractivity 83.2889 cm3 Polarizability 34.250763 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
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid 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 - H825500 external link
Protected (S)-Propranolol (P831795) metabolite.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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