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747-36-4 molecular structure
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2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino)ethan-1-ol; sulfuric acid

ChemBase ID: 70510
Molecular Formular: C18H28ClN3O5S
Molecular Mass: 433.95002
Monoisotopic Mass: 433.14381969
SMILES and InChIs

SMILES:
C(CN(CC)CCCC(C)Nc1ccnc2c1ccc(c2)Cl)O.S(=O)(=O)(O)O
Canonical SMILES:
OS(=O)(=O)O.OCCN(CCCC(Nc1ccnc2c1ccc(c2)Cl)C)CC
InChI:
InChI=1S/C18H26ClN3O.H2O4S/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18;1-5(2,3)4/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21);(H2,1,2,3,4)
InChIKey:
JCBIVZZPXRZKTI-UHFFFAOYSA-N

Cite this record

CBID:70510 http://www.chembase.cn/molecule-70510.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino)ethan-1-ol; sulfuric acid
IUPAC Traditional name
hydroxychloroquine; sulfuric acid
Synonyms
2-((4-((7-Chloroquinolin-4-yl)amino)-pentyl)(ethyl)amino)ethanol sulfate
2-[[4-[(7-Chloro-4-quinolinyl)amino]pentyl]ethylamino]ethanol Sulfate
7-Chloro-4-[4-[ethyl(2-hydroxyethyl)amino]-1-methylbutylamino]-quinoline Sulfate
Ercoquin
Plaquenil Sulfate
Quensyl
Hydroxychloroquine Sulfate
2-((4-((7-Chloroquinolin-4-yl)amino)pentyl)(ethyl)amino)ethanol sulfate
7-Chloro-4-[4-(N-ethyl-N-b-hydroxyethylamino)-1-methylbutylamino]quinoline sulfate
Hydroxychloroquine sulfate
CAS Number
747-36-4
EC Number
212-019-3
MDL Number
MFCD00078203
PubChem SID
162036225
PubChem CID
12947

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.59329  H Acceptors
H Donor LogD (pH = 5.5) -1.7593226 
LogD (pH = 7.4) 0.3267855  Log P 2.8869712 
Molar Refractivity 97.9667 cm3 Polarizability 38.672028 Å3
Polar Surface Area 48.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: >20 mg/mL expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
white to off-white powder expand Show data source
Melting Point
242-244°C expand Show data source
Storage Condition
protect from light expand Show data source
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
KK3342500 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
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98% (HPLC) expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C18H26ClN3O · H2SO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - H0915 external link
Biochem/physiol Actions
Hydroxychloroquine sulfate is an anti-inflammatory (via TNF), disease-modifying antirheumatic drug (DMARD), and a heme polymerase inhibitor. It is used as a malaria treatment.
Toronto Research Chemicals - H916900 external link
An antimalarial; antirheumatic; lupus erythematosus suppressant.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Yarden, Y., et al.: Nature, 323, 226 (1986)
  • • Seifert, R., et al.: J. Biol. Chem., 264, 8771 (1986)
  • • Gahl, W., et al.: Mol. Genet. Metab., 76, 234 (1986)
  • • Card, J., et al.: Toxicol. Sci., 75, 169 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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