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90274-24-1 molecular structure
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4-(3-{[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}butyl)phenol hydrochloride

ChemBase ID: 157130
Molecular Formular: C18H24ClNO3
Molecular Mass: 337.84106
Monoisotopic Mass: 337.14447131
SMILES and InChIs

SMILES:
CC(CCc1ccc(cc1)O)NCC(c1ccc(cc1)O)O.Cl
Canonical SMILES:
CC(NCC(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
InChIKey:
JHGSLSLUFMZUMK-UHFFFAOYSA-N

Cite this record

CBID:157130 http://www.chembase.cn/molecule-157130.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-{[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}butyl)phenol hydrochloride
4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol hydrochloride
IUPAC Traditional name
ractopamine hydrochloride
4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol hydrochloride
Synonyms
4-{3-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]aminobutylphenol hydrochloride
Ractopamine hydrochloride
4-Hydroxy-α-[[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]methyl]benzenemethanol Hydrochloride
EL 737
LY 031537
LY O31537
Optaflexx
Paylean
Topmax 9
rac Ractopamine Hydrochloride
ractopamine hydrochloride
4-{3-[2-羟基-2-(4-羟苯基)乙基]氨基丁基酚 盐酸盐
莱克多巴胺 盐酸盐
CAS Number
90274-24-1
EC Number
415-170-5
MDL Number
MFCD07781271
PubChem SID
162251267
24861015
PubChem CID
14010333

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14010333 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

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
162-164°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/22-43 expand Show data source
Safety Statements
24-26-37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H317-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Target
Others expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Salt Data
hydrochloride expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C18H23NO3 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 34198 external link
General description
Standard for Supelco MIP SPE cartridges. For more information request Supelco Literature T407075, T706019, T706030, T706020
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC
Toronto Research Chemicals - R071400 external link
A β-Adrenergic agonist. A repartitioning agent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Eisemann, J.H., et al.: J. Nutr., 128, 504 (1998)
  • • Shelver, W.L., et al.: J. Agric. Food Chem., 48, 4020 (1998)
  • • Apple, J.K., et al.: J. Anim. Sci., 86, 2711 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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