[ CAS No. 86-59-9 ] {[proInfo.proName]}

Name: 86-59-9|Quinoline-8-carboxylic acid|98%
Brand: Ambeed
SKU: A248196
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2D 3D

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Quality Control of [ 86-59-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 86-59-9 ]

SDS Specification

Alternatived Products of [ 86-59-9 ]

Product Details of [ 86-59-9 ]

CAS No. :	86-59-9	MDL No. :	MFCD00047619
Formula :	C₁₀H₇NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QRDZFPUVLYEQTA-UHFFFAOYSA-N
M.W :	173.17	Pubchem ID :	66582
Synonyms :		Chemical Name :	Quinoline-8-carboxylic acid

Calculated chemistry of [ 86-59-9 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.7
TPSA :	50.19 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.364 mg/ml ; 0.0021 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.361 mg/ml ; 0.00209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.147 mg/ml ; 0.000851 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Safety of [ 86-59-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 86-59-9 ]

* 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 [ 86-59-9 ]
Downstream synthetic route of [ 86-59-9 ]

[ 86-59-9 ] Synthesis Path-Upstream 1~17

1
[ 86-59-9 ]
[ 38707-70-9 ]

Reference： [1] ACS Catalysis, 2018, vol. 8, # 12, p. 11134 - 11139
[2] Journal of the Chemical Society, 1943, p. 413,416

2
[ 611-32-5 ]
[ 86-59-9 ]

Reference： [1] Chemical Communications, 2002, # 2, p. 180 - 181
[2] Organic Process Research and Development, 2002, vol. 6, # 4, p. 477 - 481
[3] Proceedings of the National Institute of Sciences of India, 1941, vol. 7, p. 215,219
[4] J. Annamalai Univ., 1934, vol. 3, p. 223,227
[5] Journal of the American Chemical Society, 2017, vol. 139, # 3, p. 1177 - 1190
[6] Journal of the American Chemical Society, 2017, vol. 139, # 3, p. 1177 - 1190

3
[ 118-92-3 ]
[ 56-81-5 ]
[ 86-59-9 ]

Reference： [1] Journal of Heterocyclic Chemistry, 2013, vol. 50, # 3, p. 660 - 662
[2] Monatshefte fuer Chemie, 1881, vol. 2, p. 519
[3] Journal of the American Chemical Society, 1946, vol. 68, p. 1844
[4] Annales Academiae Scientiarum Fennicae, Series A2: Chemica, 1955, # 68, p. 28[5] Suomen Kemistilehti B, 1957, vol. 30, p. 1,3
[6] Farmaco, Edizione Scientifica, 1950, vol. 5, p. 635,641

4
[ 16567-18-3 ]
[ 124-38-9 ]
[ 86-59-9 ]

Reference： [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 8, p. 1882 - 1884
[2] Journal of Organic Chemistry, 2017, vol. 82, # 6, p. 2972 - 2983

5
[ 38707-70-9 ]
[ 86-59-9 ]

Reference： [1] Chemische Berichte, 1902, vol. 35, p. 1273
[2] Journal of the American Chemical Society, 1951, vol. 73, p. 5622,5627
[3] Organic Preparations and Procedures International, 2003, vol. 35, # 6, p. 627 - 630

6
[ 79663-29-9 ]
[ 86-59-9 ]

Reference： [1] Journal of the American Chemical Society, 2017, vol. 139, # 3, p. 1177 - 1190

7
[ 578-54-1 ]
[ 86-59-9 ]

Reference： [1] Journal of the American Chemical Society, 1941, vol. 63, p. 639
[2] Journal of the American Chemical Society, 1941, vol. 63, p. 639

8
[ 19655-56-2 ]
[ 86-59-9 ]
[ 56234-20-9 ]

Reference： [1] Journal of the American Chemical Society, 1941, vol. 63, p. 639
[2] Journal of the American Chemical Society, 1941, vol. 63, p. 639

9
[ 72804-93-4 ]
[ 86-59-9 ]

Reference： [1] Journal of the American Chemical Society, 1941, vol. 63, p. 639

10
[ 72804-91-2 ]
[ 86-59-9 ]

Reference： [1] Journal of the American Chemical Society, 1941, vol. 63, p. 639

11
[ 77739-84-5 ]
[ 86-59-9 ]

Reference： [1] Journal of the American Chemical Society, 1941, vol. 63, p. 639

12
[ 7496-46-0 ]
[ 86-59-9 ]

Reference： [1] Organic Preparations and Procedures International, 2003, vol. 35, # 6, p. 627 - 630

13
[ 35509-27-4 ]
[ 86-59-9 ]

Reference： [1] Chemische Berichte, 1889, vol. 22, p. 1391

14
[ 615-36-1 ]
[ 86-59-9 ]

Reference： [1] Journal of Organic Chemistry, 2017, vol. 82, # 6, p. 2972 - 2983

15
[ 552-16-9 ]
[ 118-92-3 ]
[ 56-81-5 ]
[ 86-59-9 ]

Reference： [1] Chemistry of Natural Compounds, 1981, vol. 17, p. 149 - 152[2] Khimiya Prirodnykh Soedinenii, 1981, vol. 17, # 2, p. 192 - 195

16
[ 94127-04-5 ]
[ 86-59-9 ]

Reference： [1] Chemische Berichte, 1902, vol. 35, p. 1273

17
[ 215606-70-5 ]
[ 86-59-9 ]

Reference： [1] Chemische Berichte, 1902, vol. 35, p. 1273

[ 86-59-9 ] Synthesis Path-Downstream 1~88

1
[ 86-59-9 ]
[ 64-17-5 ]
[ 25635-22-7 ]

Reference： [1]Zhurnal Obshchei Khimii,1948,vol. 18,p. 1710,1712
Chem.Abstr.,1949,p. 2623
[2]Tetrahedron Asymmetry,2002,vol. 13,p. 469 - 473

2
[ 86-59-9 ]
[ 71-36-3 ]
[ 107456-13-3 ]

Reference： [1]Farmaco, Edizione Scientifica,1950,vol. 5,p. 635,641

3
[ 86-59-9 ]
[ 25635-22-7 ]

Reference： [1]Journal of the Chemical Society,1943,p. 413,416

4
[ 86-59-9 ]
[ 34849-19-9 ]

Yield	Reaction Conditions	Operation in experiment
79%	With platinum(II) oxide; hydrogen; In ethanol; for 5h;	Quinoline-8-carboxylic acid and 15.3 mg of platinum (II) oxide were dissolved in 3 ml of ethanol,The reaction was allowed to proceed for 5 hours under an atmosphere of hydrogen, and then the atmosphere was changed to an argon atmosphere. Celite is added to adsorb impurities,It was removed by filtration. The solvent was distilled off, and the obtained material was washed with warmed diethyl ether, and the solvent was distilled off to obtain the compound140.8 mg (yield 79percent) was obtained.For this compound, NMR, mass spectrum,The melting point was measured, and the compound 5 having the structure of the general formula 6(1,2,3,4-tetrahydroquinoline-8-carboxylic acid)Was confirmed. In caseThe NMR measurement results of the compounds 2 to 5 and the measurement results of the melting point are shown in the following Table 1.
	PtO2; In ethanol;	1,2,3,4-Tetrahydroquinoline-8-carboxylic acid A solution of quinoline-8-carboxylic acid (85 mg) in ethanol (15 ml) was hydrogenated over PtO2 (250 mg) at 50 psi and room temperature for 2 hours. The catalyst was removed by filtration through keiselguhr and the filtrate concentrated in vacuo to afford the title compound (80 mg). 1 H NMR 250 MHz (CD3 OD)

Reference： [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 4692 - 4703
[2]Patent: JP2018/52866,2018,A .Location in patent: Paragraph 0049
[3]Chemistry of Heterocyclic Compounds,1988,vol. 24,p. 65 - 67
Khimiya Geterotsiklicheskikh Soedinenii,1988,vol. 24,p. 77 - 79
[4]Journal of the American Chemical Society,1946,vol. 68,p. 1844
[5]Patent: US5708174,1998,A

5
[ 61-54-1 ]
[ 86-59-9 ]
[ 78982-14-6 ]

Reference： [1]Chemistry of Natural Compounds,1981,vol. 17,p. 149 - 152
Khimiya Prirodnykh Soedinenii,1981,vol. 17,p. 192 - 195

6
[ 86-59-9 ]
[ 108-00-9 ]
[ 112022-03-4 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 707 - 712

7
[ 86-59-9 ]
[ 90886-84-3 ]
8-[5-(7-nitro-1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]quinoline [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2005,vol. 13,p. 4638 - 4644
[2]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2009,vol. 48,p. 1794 - 1805

8
3-(4-methyl-benzoylamino)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-1-carboxylic acid ethyl ester [ No CAS ]
[ 86-59-9 ]
3-(4-methyl-benzoylamino)-5-(quinoline-8-carbonyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-1-carboxylic acid ethyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1084 - 1090

9
[ 873962-03-9 ]
[ 86-59-9 ]
quinoline-8-carboxylic acid {4-[2-(8-methoxy-1,2,4,4a,5,6-hexahydro-pyrazino[1,2-a]quinolin-3-yl)-ethyl]-cyclohexyl}-amide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 443 - 446

10
[ 86-59-9 ]
4(R,S)-{(S)-2-amino-4methylpentanoic acid [3(R,S)-hydroxy-1-(pyridin-2-ylsulfonyl)azepan-4-yl]amide hydrochloride [ No CAS ]
[ 281220-18-6 ]

Reference： [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 6870 - 6878

11
[ 86-59-9 ]
[ 899431-52-8 ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 3659 - 3666

12
[ 86-59-9 ]
quinoline-8-carboxylic acid (piperidin-3-ylmethyl)-amide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3020 - 3023

13
[ 86-59-9 ]
quinoline-8-carboxylic acid ([1,4']bipiperidinyl-3-ylmethyl)-amide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3020 - 3023

14
[ 86-59-9 ]
3-[(quinoline-8-carbonyl)-amino]-methyl}-[1,4']bipiperidinyl-1'-carboxylic acid tert-butyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3020 - 3023

15
[ 86-59-9 ]
quinoline-8-carboxylic acid [1'-(2,3-dichloro-benzoyl)-[1,4']bipiperidinyl-3-ylmethyl]-amide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3020 - 3023

16
[ 86-59-9 ]
Quinoline-8-carboxylic acid [5-(2-mercapto-acetylamino)-pentyl]-amide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1389 - 1392

17
[ 86-59-9 ]
Quinoline-8-carboxylic acid ((1S,2S,4R)-1-benzyl-2-hydroxy-6-methyl-4-methylcarbamoyl-heptyl)-amide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2169 - 2173

18
[ 611-32-5 ]
2-dimethylamino-5-methyl-phenyl lithium [ No CAS ]
[ 86-59-9 ]

Reference： [1]Organic Preparations and Procedures International,2003,vol. 35,p. 627 - 630

19
[ 86-59-9 ]
8-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-1-ylmethyl]-quinoline [ No CAS ]

Reference： [1]Chemical and pharmaceutical bulletin,2003,vol. 51,p. 390 - 398

20
[ 86-59-9 ]
[ 220628-88-6 ]

Reference： [1]Tetrahedron Asymmetry,2002,vol. 13,p. 469 - 473
[2]Tetrahedron Asymmetry,1998,vol. 9,p. 4143 - 4150

21
[ 86-59-9 ]
[ 220628-89-7 ]

Reference： [1]Tetrahedron Asymmetry,2002,vol. 13,p. 469 - 473
[2]Tetrahedron Asymmetry,1998,vol. 9,p. 4143 - 4150

22
[ 86-59-9 ]
[ 220628-87-5 ]

Reference： [1]Tetrahedron Asymmetry,2002,vol. 13,p. 469 - 473
[2]Tetrahedron Asymmetry,1998,vol. 9,p. 4143 - 4150

23
[ 86-59-9 ]
(4S)-4,5-dihydro-4-isopropyl-2-(1,2,3,4-tetrahydroquinolin-8-yl)oxazole [ No CAS ]

Reference： [1]Tetrahedron Asymmetry,2002,vol. 13,p. 469 - 473

24
[ 86-59-9 ]
[ 426823-05-4 ]

Reference： [1]Tetrahedron Asymmetry,2002,vol. 13,p. 469 - 473

25
[ 86-59-9 ]
(4S)-4,5-dihydro-4-phenyl-2-(1,2,3,4-tetrahydroquinolin-8-yl)oxazole [ No CAS ]

Reference： [1]Tetrahedron Asymmetry,2002,vol. 13,p. 469 - 473

26
[ 86-59-9 ]
(4S)-4,5-dihydro-4-benzyl-2-(1,2,3,4-tetrahydroquinolin-8-yl)oxazole [ No CAS ]

Reference： [1]Tetrahedron Asymmetry,2002,vol. 13,p. 469 - 473

27
[ 86-59-9 ]
[ 426823-07-6 ]

Reference： [1]Tetrahedron Asymmetry,2002,vol. 13,p. 469 - 473

28
[ 86-59-9 ]
[ 426823-03-2 ]

Reference： [1]Tetrahedron Asymmetry,2002,vol. 13,p. 469 - 473

29
[ 86-59-9 ]
[ 22765-51-1 ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 1986 - 1992

30
[ 86-59-9 ]
quinoline-8-carboxylic acid (4-trifluoromethyl-phenyl)-amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 1986 - 1992

31
[ 86-59-9 ]
quinoline-8-carboxylic acid (2-trifluoromethyl-phenyl)-amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 1986 - 1992

32
[ 86-59-9 ]
quinoline-8-carboxylic acid (3-trifluoromethyl-phenyl)-amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 1986 - 1992

33
[ 86-59-9 ]
N-(5-(trifluoromethyl)pyridin-2-yl)quinoline-8-carboxamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 1986 - 1992

34
[ 86-59-9 ]
1,2,3,4-tetrahydro-quinoline-8-carboxylic acid (4-trifluoromethyl-phenyl)-amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 1986 - 1992

35
[ 86-59-9 ]
(2S,3R)-3-((S)-2,2-Dimethyl-1-methylcarbamoyl-propylcarbamoyl)-5-methyl-2-[(quinoline-8-carbonyl)-amino]-hexanoic acid; compound with trifluoro-acetic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 4890 - 4908

36
[ 86-59-9 ]
(4S)-4,5-dihydro-2-(8'-quinolinyl)-4-methyl-oxazole [ No CAS ]