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74432-68-1 molecular structure
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4-[(3R)-3-{[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}butyl]phenol hydrochloride

ChemBase ID: 163131
Molecular Formular: C18H24ClNO3
Molecular Mass: 337.84106
Monoisotopic Mass: 337.14447131
SMILES and InChIs

SMILES:
c1(ccc(cc1)CC[C@H](NC[C@@H](c1ccc(cc1)O)O)C)O.Cl
Canonical SMILES:
C[C@@H](NC[C@@H](c1ccc(cc1)O)O)CCc1ccc(cc1)O.Cl
InChI:
InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15;/h4-11,13,18-22H,2-3,12H2,1H3;1H/t13-,18+;/m1./s1
InChIKey:
JHGSLSLUFMZUMK-WJKBNZMCSA-N

Cite this record

CBID:163131 http://www.chembase.cn/molecule-163131.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(3R)-3-{[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}butyl]phenol hydrochloride
IUPAC Traditional name
butopamine hydrochloride
Synonyms
Butopamine Hydrochloride
(αR)-4-Hydroxy-α-[[[(1R)-3-(4-hydroxyphenyl)-1-methylpropyl]amino]methyl]benzeneMethanol Hydrochloride
[R-(R*,R*)]-4-Ηydroxy-α-[[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]methyl]benzenemethanol Ηydrochloride
CAS Number
74432-68-1
PubChem SID
162257266
PubChem CID
51051625

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B690065 external link Add to cart
PubChem 51051625 external link
Data Source Data ID Price
TRC
B690065 external link Add to cart Please log in.
Data Source Data ID
PubChem 51051625 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.194441  H Acceptors
H Donor LogD (pH = 5.5) -0.031192234 
LogD (pH = 7.4) 0.88175666  Log P 2.2040715 
Molar Refractivity 87.6177 cm3 Polarizability 34.245678 Å3
Polar Surface Area 72.72 Å2 Rotatable Bonds
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 - B690065 external link
The R,R-stereoisomer of Ractopamine HCl (R071400) as a β-adrenergic receptor.

REFERENCES

REFERENCES

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  • • Yen, T., et al.: Life Sci., 32, 1515 (1983)
  • • Colbert, W., et al.: J. Pharm. Pharmacol., 43, 844 (1983)
  • • Tate, K., et al.: Eur. J. Biochem., 196, 357 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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