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2-({4-[(7-chloroquinolin-4-yl)amino](1,1,2,2-2H4)pentyl}amino)ethan-1-ol; oxalic acid
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ChemBase ID:
164834
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Molecular Formular:
C18H24ClN3O5
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Molecular Mass:
397.85326
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Monoisotopic Mass:
397.14044856
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SMILES and InChIs
SMILES:
c1c(ccc2c1nccc2NC(CCCNCCO)C)Cl.C(=O)(O)C(=O)O
Canonical SMILES:
OC(=O)C(=O)O.OCCNCCCC(Nc1ccnc2c1ccc(c2)Cl)C
InChI:
InChI=1S/C16H22ClN3O.C2H2O4/c1-12(3-2-7-18-9-10-21)20-15-6-8-19-16-11-13(17)4-5-14(15)16;3-1(4)2(5)6/h4-6,8,11-12,18,21H,2-3,7,9-10H2,1H3,(H,19,20);(H,3,4)(H,5,6)
InChIKey:
DTVGVTDECKJJJK-UHFFFAOYSA-N
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Cite this record
CBID:164834 http://www.chembase.cn/molecule-164834.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-({4-[(7-chloroquinolin-4-yl)amino](1,1,2,2-2H4)pentyl}amino)ethan-1-ol; oxalic acid
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IUPAC Traditional name
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2-({4-[(7-chloroquinolin-4-yl)amino](1,1,2,2-2H4)pentyl}amino)ethanol; oxalic acid
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Synonyms
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2-[[4-[(7-Chloro-4-quinolinyl)amino]pentyl-d4]amino]ethanol Oxalate
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(+/-)-Desethylhydroxychloroquine-d4 Oxalate
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Cletoquine-d4 Oxalate
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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15.602245
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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-2.2869496
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LogD (pH = 7.4)
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-0.59806675
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Log P
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2.1471152
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Molar Refractivity
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87.9234 cm3
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Polarizability
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34.983013 Å3
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Polar Surface Area
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57.18 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Polet, H., et al.: J. Cell. Physiol., 122, 415 (1985)
- • Gabriel, H., et al.: Eur. J. Immunol., 23, 2704 (1985)
- • Gordon, C., et al.: Br. J. Rheumatol., 35, 226 (1985)
- • Means, T., et al.: J. Clin. Invest., 115, 407 (1985)
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PATENTS
PATENTS
PubChem Patent
Google Patent