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42864-78-8 molecular structure
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[2-(3,4-dimethoxyphenyl)ethyl][2-hydroxy-3-(3-methylphenoxy)propyl]amine hydrochloride

ChemBase ID: 162025
Molecular Formular: C20H28ClNO4
Molecular Mass: 381.89362
Monoisotopic Mass: 381.17068606
SMILES and InChIs

SMILES:
c1(CCNCC(COc2cc(ccc2)C)O)ccc(c(c1)OC)OC.Cl
Canonical SMILES:
COc1cc(CCNCC(COc2cccc(c2)C)O)ccc1OC.Cl
InChI:
InChI=1S/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H
InChIKey:
FJTKCFSPYUMXJB-UHFFFAOYSA-N

Cite this record

CBID:162025 http://www.chembase.cn/molecule-162025.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(3,4-dimethoxyphenyl)ethyl][2-hydroxy-3-(3-methylphenoxy)propyl]amine hydrochloride
IUPAC Traditional name
bevantolol hydrochloride
Synonyms
1-[[2-(3,4-Dimethoxyphenyl)ethyl]amino]-3-(3-methylphenoxy)-2-propanol Hydrochloride
Dimethoxyphenethyl)amino]-3-(m-tolyloxy)-2-propanol Hydrochloride
CI 775
Cl 775
NC 1400
Ranestol
Sentiloc
Vantol
Bevantolol Hydrochloride
CAS Number
42864-78-8
PubChem SID
162256160
PubChem CID
39324

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B334500 external link Add to cart
PubChem 39324 external link
Data Source Data ID Price
TRC
B334500 external link Add to cart Please log in.
Data Source Data ID
PubChem 39324 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.088177  H Acceptors
H Donor LogD (pH = 5.5) -0.1069487 
LogD (pH = 7.4) 1.1327032  Log P 3.0320494 
Molar Refractivity 98.5433 cm3 Polarizability 38.675465 Å3
Polar Surface Area 59.95 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B334500 external link
Bevantolol is a cardioselective β-adrenergic blocker. Bevantolol is used as an antianginal, antihypertensive, antiarrhythmic.

REFERENCES

REFERENCES

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  • • Hoefle, M.L., et al.: J. Med. Chem., 18, 148 (1975)
  • • Dukes, I.D., et al.: Br. J. Pharmacol., 84, 365 (1975)
  • • Lucas, C.P., et al.: Clin. Ther., 8, 49 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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