[ CAS No. 54-05-7 ]

Name: 54-05-7|N4-(7-Chloroquinolin-4-yl)-N1,N1-diethylpentane-1,4-diamine|95%
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SKU: A136097
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{[proInfo.proName]} (Synonyms:Chloroquine) ,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

Structure of 54-05-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 54-05-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 54-05-7 ]

SDS Specification

Alternatived Products of [ 54-05-7 ]

Product Details of [ 54-05-7 ]

CAS No. :	54-05-7	MDL No. :
Formula :	-	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHTVZRBIWZFKQO-UHFFFAOYSA-N
M.W :	-	Pubchem ID :	2719
Synonyms :	Chloroquine

Calculated chemistry of [ 54-05-7 ]

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.41
TPSA :	28.16 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.95
Log Po/w (XLOGP3) :	4.63
Log Po/w (WLOGP) :	4.62
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	4.32
Consensus Log Po/w :	4.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.55
Solubility :	0.00905 mg/ml ; 0.0000283 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.95
Solubility :	0.00361 mg/ml ; 0.0000113 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.92
Solubility :	0.0000386 mg/ml ; 0.000000121 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.76

Safety of [ 54-05-7 ]

Signal Word:		Class:
Precautionary Statements:		UN#:
Hazard Statements:		Packing Group:

Application In Synthesis of [ 54-05-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 54-05-7 ]
Downstream synthetic route of [ 54-05-7 ]

[ 54-05-7 ] Synthesis Path-Upstream 1~9

1
[ 98519-65-4 ]
[ 140-80-7 ]
[ 54-05-7 ]

Reference： [1] Journal of Organic Chemistry, 2007, vol. 72, # 6, p. 2232 - 2235

2
[ 50-63-5 ]
[ 54-05-7 ]

Reference： [1] Journal of Inorganic Biochemistry, 2014, vol. 133, p. 40 - 49
[2] Chemical Communications, 2014, vol. 50, # 89, p. 13765 - 13768

3
[ 86-98-6 ]
[ 140-80-7 ]
[ 54-05-7 ]

Reference： [1] Advanced Synthesis and Catalysis, 2015, vol. 357, # 1, p. 185 - 195
[2] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 1, p. 315 - 320

4
[ 86-99-7 ]
[ 54-05-7 ]

Reference： [1] Journal of Organic Chemistry, 2007, vol. 72, # 6, p. 2232 - 2235
[2] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 1, p. 315 - 320

5
[ 108-42-9 ]
[ 54-05-7 ]

Reference： [1] Journal of Organic Chemistry, 2007, vol. 72, # 6, p. 2232 - 2235

6
[ 86-47-5 ]
[ 54-05-7 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 1, p. 315 - 320

7
[ 16600-22-9 ]
[ 54-05-7 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 1, p. 315 - 320

8
[ 3412-99-5 ]
[ 54-05-7 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 1, p. 315 - 320

9
[ 114422-77-4 ]
[ 54-05-7 ]
[ 607-14-7 ]

Reference： [1] Journal of the American Chemical Society, 1988, vol. 110, # 13, p. 4391 - 4395

[ 54-05-7 ] Synthesis Path-Downstream 1~69

1
[ 54-05-7 ]
[ 607-14-7 ]
[ 114422-77-4 ]

Reference： [1]Journal of the American Chemical Society,1988,vol. 110,p. 4391 - 4395

2
[ 54-05-7 ]
<3-3H>chloroquine [ No CAS ]

Reference： [1]Journal of labelled compounds and radiopharmaceuticals,1994,vol. 34,p. 391 - 400
[2]Journal of labelled compounds and radiopharmaceuticals,1994,vol. 34,p. 391 - 400

3
[ 114422-77-4 ]
[ 54-05-7 ]
[ 607-14-7 ]

Reference： [1]Journal of the American Chemical Society,1988,vol. 110,p. 4391 - 4395

4
[ 54-05-7 ]
[ 17341-93-4 ]
[ 6281-58-9 ]
N,N-diethyl-2,2,2-trichloroethyl carbamate [ No CAS ]
7-chloro-4-(4'-N-ethyl-N-2,2,2-trichloroethoxycarbonylamino-1'-methylbutylamino)quinoline [ No CAS ]

Reference： [1]Synthesis,1995,p. 147 - 149

5
[ 54-05-7 ]
[ 17341-93-4 ]
[ 6281-58-9 ]
7-chloro-4-(4'-N-ethyl-N-2,2,2-trichloroethoxycarbonylamino-1'-methylbutylamino)quinoline [ No CAS ]

Reference： [1]Synthesis,1995,p. 147 - 149

6
[ 86-98-6 ]
[ 140-80-7 ]
[ 54-05-7 ]

Reference： [1]Advanced Synthesis and Catalysis,2015,vol. 357,p. 185 - 195
[2]Journal of Heterocyclic Chemistry,1997,vol. 34,p. 315 - 320

7
[ 54-05-7 ]
[ 1476-52-4 ]
(3E,7E)-N,N'-Bis-(7-chloro-quinolin-4-yl)-deca-3,7-diene-2,9-diamine [ No CAS ]

Reference： [1]Pharmazie,1997,vol. 52,p. 598 - 603

Yield	Reaction Conditions	Operation in experiment
		Using this method the following compounds were prepared. 1. Verapamil 2. Isoniazid 3. Chloroquine 4. Tamoxifen 5. Ibuprofen 6. Propranolol 7. Glyburide

10
[ 54-05-7 ]
[ 1915-92-0 ]

Reference： [1]Tetrahedron Letters,2001,vol. 42,p. 7737 - 7740
[2]Science China Chemistry,2020

11
[ 54-05-7 ]
[ 1476-52-4 ]

Reference： [1]European Journal of Clinical Pharmacology,2003,vol. 59,p. 429 - 442

12
[ 98519-65-4 ]
[ 140-80-7 ]
[ 54-05-7 ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 2232 - 2235

13
[ 86-99-7 ]
[ 54-05-7 ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 2232 - 2235
[2]Journal of Heterocyclic Chemistry,1997,vol. 34,p. 315 - 320

14
[ 108-42-9 ]
[ 54-05-7 ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 2232 - 2235

15
[ 86-47-5 ]
[ 54-05-7 ]

Reference： [1]Journal of Heterocyclic Chemistry,1997,vol. 34,p. 315 - 320

16
[ 16600-22-9 ]
[ 54-05-7 ]

Reference： [1]Journal of Heterocyclic Chemistry,1997,vol. 34,p. 315 - 320

17
[ 3412-99-5 ]
[ 54-05-7 ]

Reference： [1]Journal of Heterocyclic Chemistry,1997,vol. 34,p. 315 - 320

18
[ 108-42-9 ]
potassium-<6-chloro-3-nitro benzoate> [ No CAS ]
[ 54-05-7 ]

Reference： [1]Journal of Heterocyclic Chemistry,1997,vol. 34,p. 315 - 320

19
oxovanadium(IV) sulfate [ No CAS ]
[ 54-05-7 ]
sulphatomonoaquo-7-chloro-4-(4-diethylamino-1-methylbutylamine)quinolineoxovanadium(IV) [ No CAS ]

Reference： [1]Journal of the Indian Chemical Society,1993,vol. 70,p. 159 - 161

20
[ 54-05-7 ]
[ 7646-79-9 ]
dichloromonoaquo-7-chloro-4-(4-diethylamino-1-methylbutylamino)quinolinecobalt(II) [ No CAS ]

Reference： [1]Journal of the Indian Chemical Society,1993,vol. 70,p. 159 - 161

21
[ 54-05-7 ]
copper dichloride [ No CAS ]
dichloromonoaquo-7-chloro-4-(4-diethylamino-1-methylbutylamino)quinolinecopper(II) [ No CAS ]

Reference： [1]Journal of the Indian Chemical Society,1993,vol. 70,p. 159 - 161

22
[ 54-05-7 ]
nickel dichloride [ No CAS ]
dichloromonoaquo-7-chloro-4-(4-diethylamino-1-methylbutylamino)quinolinenickel(II) [ No CAS ]

Reference： [1]Journal of the Indian Chemical Society,1993,vol. 70,p. 159 - 161

23
N,N,N-(ferrocenylmethyl)trimethylammonium iodide [ No CAS ]
[ 54-05-7 ]
[ 252578-94-2 ]

Reference： [1]Journal of Organometallic Chemistry,1999,vol. 589,p. 59 - 65

24
chloro(1,5-cyclooctadiene)rhodium(I) dimer [ No CAS ]
[ 54-05-7 ]
[ 174200-73-8 ]

Reference： [1]Journal of Organometallic Chemistry,2003,vol. 688,p. 144 - 152

25
pentafluorophenyl(tetrahydrothiophene)gold(I) [ No CAS ]
[ 54-05-7 ]
[ 654649-76-0 ]

Reference： [1]Journal of Organometallic Chemistry,2003,vol. 688,p. 144 - 152

26
triphenylphosphinegold(I) nitrate [ No CAS ]
[ 54-05-7 ]
[ 654649-68-0 ]

Reference： [1]Journal of Organometallic Chemistry,2003,vol. 688,p. 144 - 152

27
iridium chloride hexahydrate [ No CAS ]
[ 54-05-7 ]
Ir₂Cl₆(chloroquine)*3H₂O [ No CAS ]

Reference： [1]Polyhedron,2007,vol. 26,p. 2420 - 2424

28
[ 17084-13-8 ]
[ 12112-67-3 ]
[ 54-05-7 ]
[ 67-64-1 ]
[ 947503-79-9 ]

Reference： [1]Polyhedron,2007,vol. 26,p. 2420 - 2424

29
[ 12112-67-3 ]
[ 54-05-7 ]
[ 947503-76-6 ]

Reference： [1]Polyhedron,2007,vol. 26,p. 2420 - 2424

30
[(η⁶-p-cymene)RuCl(H₂NCH₂CH₂NH₂-N,N)]PF₆ [ No CAS ]
[ 26042-63-7 ]
[ 54-05-7 ]
[Ru(II)(η6.-p-cymene)(ethylenediamine)(chloroquine)](PF6)2 [ No CAS ]

Reference： [1]Inorganic Chemistry,2009,vol. 48,p. 1122 - 1131

31
[ 52462-29-0 ]
[ 7732-18-5 ]
[ 54-05-7 ]
[ 1108749-89-8 ]

Reference： [1]Inorganic Chemistry,2009,vol. 48,p. 1122 - 1131

32
[ 14104-20-2 ]
[ 52462-29-0 ]
[ 7732-18-5 ]
[ 54-05-7 ]
[Ru(II)(η6-p-cymene)(chloroquine)(H2O)2](BF4)2 [ No CAS ]

Reference： [1]Inorganic Chemistry,2009,vol. 48,p. 1122 - 1131

33
[ 37366-09-9 ]
[ 54-05-7 ]
[ 1108749-82-1 ]

Reference： [1]Inorganic Chemistry,2009,vol. 48,p. 1122 - 1131

34
[ 13408-72-5 ]
[ 54-05-7 ]
[Co(ethylenediamine)2(chloroquine)Cl]Cl₂ [ No CAS ]

Reference： [1]Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry,2010,vol. 40,p. 273 - 278

35
[ 15489-90-4 ]
[ 54-05-7 ]
[ 1257410-43-7 ]

Reference： [1]European Journal of Medicinal Chemistry,2010,vol. 45,p. 4990 - 4996

36
iron(III) mesoporphyrin IX anhydride [ No CAS ]
[ 54-05-7 ]
[(iron(III) mesoporphyrin IX anhydride)(chloroquine)2] [ No CAS ]

Reference： [1]Journal of Physical Chemistry B,2011,vol. 115,p. 1145 - 1150

37
[ 109-57-9 ]
[ 54-05-7 ]
[ 1377320-63-2 ]