[ CAS No. 881-07-2 ] {[proInfo.proName]}

Name: 881-07-2|2-Methyl-8-nitroquinoline|98%
Brand: Ambeed
SKU: A604055
Price: 10.0 USD
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Limited Quantity	USD 15-60
Inaccessible (Haz class 6.1), Domestic	USD 80+
Inaccessible (Haz class 6.1), International	USD 150+
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3d Animation Molecule Structure of 881-07-2

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Quality Control of [ 881-07-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 881-07-2 ]

SDS Specification

Alternatived Products of [ 881-07-2 ]

Product Details of [ 881-07-2 ]

CAS No. :	881-07-2	MDL No. :	MFCD00006764
Formula :	C₁₀H₈N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UHPGVDHXHDPYQP-UHFFFAOYSA-N
M.W :	188.18	Pubchem ID :	13433
Synonyms :

Calculated chemistry of [ 881-07-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.53
TPSA :	58.71 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	1.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.356 mg/ml ; 0.00189 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.266 mg/ml ; 0.00142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0638 mg/ml ; 0.000339 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Safety of [ 881-07-2 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	1759
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 881-07-2 ]

* 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.

Downstream synthetic route of [ 881-07-2 ]

[ 881-07-2 ] Synthesis Path-Downstream 1~108

1
[ 91-63-4 ]
[ 881-07-2 ]

Reference： [1]European Journal of Medicinal Chemistry,2012,vol. 54,p. 75 - 86
[2]Journal of the Chemical Society,1926,p. 1303

2
[ 90771-30-5 ]
[ 881-07-2 ]

Reference： [1]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1951,vol. 71,p. 1078,1079, 1081
Chem.Abstr.,1952,p. 5045

3
[ 50-00-0 ]
[ 881-07-2 ]
[ 557-66-4 ]
ethyl-bis-[2-(8-nitro-[2]quinolyl)-ethyl]-amine; hydrochloride [ No CAS ]

Reference： [1]Patent: DE497907,
Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 16,p. 2669

5
[ 881-07-2 ]
[ 100-52-7 ]
[ 5435-44-9 ]
[ 1002576-36-4 ]

Reference： [1]Chemische Berichte,1905,vol. 38,p. 3718

6
[ 881-07-2 ]
[ 100-52-7 ]
[ 1002576-36-4 ]

Reference： [1]European Journal of Organic Chemistry,2014,vol. 2014,p. 3009 - 3019
[2]RSC Advances,2014,vol. 4,p. 57875 - 57884
[3]Chemische Berichte,1905,vol. 38,p. 3718
[4]Chemistry - A European Journal,2020,vol. 26,p. 4576 - 4582

8
[ 881-07-2 ]
[ 90771-30-5 ]

Reference： [1]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1951,vol. 71,p. 1078,1079, 1081
Chem.Abstr.,1952,p. 5045

9
[ 75-07-0 ]
[ 88-74-4 ]
[ 881-07-2 ]

Reference： [1]Chemische Berichte,1884,vol. 17,p. 1703
[2]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 4444 - 4449

10
[ 111-34-2 ]
[ 88-74-4 ]
[ 881-07-2 ]

Reference： [1]Zhurnal Obshchei Khimii,1954,vol. 24,p. 895; engl. Ausg. S. 893

11
[ 88-74-4 ]
[ 123-73-9 ]
[ 881-07-2 ]

Yield	Reaction Conditions	Operation in experiment
90%	With hydrogenchloride; zinc(II) chloride; In water; toluene; at 50℃; for 3h;	Place 150 mL of 30% HCl, 0.01 mol of zinc chloride and 13.8 g (0.1 mol) of 2-nitroaniline in a three-necked flask, and add 0.15 mol of crotonaldehyde (13 mL, dissolved in 100 mL) slowly while stirring at 50 C with stirring. Toluene). After the addition was complete reaction was continued for 3h, cooled, the organic layer was separated and the aqueous layer was adjusted to pH about 3 Na2CO3, filtered off with suction, the filtrate was adjusted to pH continue with Na2CO3 about 7, filtered off with suction and washed with distilled water, naturally dried to give 16.9 g light yellow Product, yield 90%.

Reference： [1]Patent: CN108727261,2018,A .Location in patent: Paragraph 0015
[2]Journal of Chemical and Engineering Data,1981,vol. 26,p. 227 - 229
[3]Journal of the Chemical Society,1953,p. 3417,3424

12
[ 110-91-8 ]
[ 50-00-0 ]
[ 881-07-2 ]
[ 68311-72-8 ]

Reference： [1]Pharmazie,1978,vol. 33,p. 581 - 583

13
[ 110-86-1 ]
[ 881-07-2 ]
[ 117622-55-6 ]

Reference： [1]Pharmazie,1987,vol. 42,p. 816 - 820

14
[ 91-63-4 ]
[ 881-07-2 ]
[ 23877-94-3 ]
[ 613-30-9 ]

Reference： [1]Monatshefte fur Chemie,1988,vol. 119,p. 761 - 780
[2]Monatshefte fur Chemie,1988,vol. 119,p. 761 - 780

15
[ 881-07-2 ]
[ 67727-64-4 ]
[ 210891-03-5 ]

Reference： [1]Journal of Medicinal Chemistry,1998,vol. 41,p. 2846 - 2857

17
8-nitro-2-methyl-quinoline-carboxylic acid-⁽³⁾ [ No CAS ]
[ 881-07-2 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1897,vol. <2> 56,p. 383,384

18
[ 881-07-2 ]
[ 104-87-0 ]
ZnCl₂ [ No CAS ]
[ 1002577-73-2 ]

Reference： [1]Chemische Berichte,1905,vol. 38,p. 3718

19
[ 881-07-2 ]
8-nitro-2-(bromomethyl)quinoline [ No CAS ]

Reference： [1]Tetrahedron,2001,vol. 57,p. 7623 - 7628

20
[ 881-07-2 ]
[ 73257-75-7 ]

Yield	Reaction Conditions	Operation in experiment
98.6%	With bromine; sodium acetate; acetic acid; at 20 - 85℃; for 5.5h;	2-Methyl-8-nitroquinoline (3a) (28.2 g, 0.15 mol) was suspended in glacial acetic acid (600 mL) saturated with anhydrous sodium acetate (~20 C), followed by a dropwise addition of a solution of bromine (80 g, 0.5 mol) in glacial acetic acid (200 mL) with stirring over 5 h. The reaction temperature was maintained within 20-25 C. Then, the mixture was heated to 85 C and allowed to stand at this temperature for 30 min and poured into water (2.5 L). A precipitate formed was filtered and washed with cold (10-12 C) water (2*60 mL) on the filter to obtain practically pure product. The yield was 62.85 g (98.6% on theoretical), m.p. 118-118.5 C. Found (%): C, 28.43; H, 1.40; N, 6.8. C10H5Br3N2O2. Calculated (%): C, 28.27; H, 1.19; Br, 56.42;N, 6.59; O, 7.53. 1H NMR, delta: 7.65-7.75 (m, 1 H, C(6)H); 8.09-(d, 1 H, C(5)H, J= 9.0 Hz); 8.13 (d, 1 H, C(4)H, J= 8.0 Hz); 8.36-8.38 (m, 2 H, C(3)H + C(7)H). MS, m/z (I/Imax(%)): 345 (100), 299 (20), 286 (20), 265 (15).

Reference： [1]Russian Chemical Bulletin,2016,vol. 65,p. 816 - 818
Izv. Akad. Nauk, Ser. Khim.,2016,p. 816 - 818,3
[2]European Journal of Medicinal Chemistry,2012,vol. 54,p. 75 - 86
[3]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 151 - 154

21
[ 881-07-2 ]
[ 68311-64-8 ]

Yield	Reaction Conditions	Operation in experiment
	With iodine; dimethyl sulfoxide; at 110℃; for 1h;	General procedure: In a 25 mL round bottom flask equipped with a magnetic stir bar, The 2-methylquinoline (80 mg, 0.56 mmol) was dissolved in DMSO (4 mL) and molecular iodine (20 mol%)) was added and heated at 110 C for 1 h. Next, o-phenylenediamine (0.56 mmol) was added and the resulting solution stirred continuous for 7 h. After this time, the reaction mixture was cooled to room temperature, quenched with saturated solution of Na2S2O3 (20 mL) and the reaction was extracted with ethyl acetate (3x 20 mL). The combined organic phase was dried over anhydrous Na2SO4 and concentrated under reduced pressure. The residue was purified by chromatography on silica gel using Petroleum ether as eluent to provide 3a-u and 5a-g.

Reference： [1]Journal of Polymer Science, Part A: Polymer Chemistry,2019,vol. 57,p. 474 - 477
[2]Chemistry Letters,2004,vol. 33,p. 702 - 703
[3]Chemical Communications,2014,vol. 50,p. 14744 - 14747
[4]Bioorganic and Medicinal Chemistry Letters,2017,vol. 27,p. 4039 - 4043

22
[ 123-73-9 ]
[ 88-74-4 ]
[ 881-07-2 ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 1783 - 1785

23
[ 881-07-2 ]
[ 908863-24-1 ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 6573 - 6576
[2]Tetrahedron,2006,vol. 62,p. 8173 - 8176
[3]Acta Crystallographica, Section C: Crystal Structure Communications,2008,vol. 64,p. o441-o444

24
[ 881-07-2 ]
[ 916907-31-8 ]

Reference： [1]Synthesis,2006,p. 3127 - 3133

25
[ 881-07-2 ]
2-carbomethoxy-4-methoxy-9-dibromomethyl-1,10-phenanthroline [ No CAS ]

Reference： [1]Synthesis,2006,p. 3127 - 3133

26
[ 881-07-2 ]
2-(2-methylquinolin-8-ylamino)butenedioic acid dimethyl ester [ No CAS ]

Reference： [1]Synthesis,2006,p. 3127 - 3133

27
[ 881-07-2 ]
[ 916907-30-7 ]

Reference： [1]Synthesis,2006,p. 3127 - 3133

28
[ 881-07-2 ]
[ 21339-80-0 ]

Reference： [1]Synthesis,2006,p. 3127 - 3133

29
[ 881-07-2 ]
C₁₁H₉ClN₂S [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 4444 - 4449

30
[ 881-07-2 ]
[ 910116-20-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 4444 - 4449

31
[ 881-07-2 ]
[ 910116-31-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 4444 - 4449

32
[ 881-07-2 ]
[ 910116-41-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 4444 - 4449

33
[ 881-07-2 ]
N-(2-chloro-4-sulfamoyl-phenyl)-2-[5-methyl-4-(2-methyl-quinolin-8-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 4444 - 4449

34
[ 881-07-2 ]
N-(2-chloro-4-sulfamoyl-phenyl)-2-[4-(2-methyl-quinolin-8-yl)-5-trifluoromethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 4444 - 4449

35
[ 881-07-2 ]
2-chloro-2-(4-chloro-phenyl)-1-(8-nitro-quinolin-2-yl)-ethanone [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 6573 - 6576

36
[ 881-07-2 ]
2-chloro-2-(4-nitro-phenyl)-1-(8-nitro-quinolin-2-yl)-ethanone [ No CAS ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 6573 - 6576

37
[ 881-07-2 ]
N⁴-(2-methyl-quinolin-8-yl)-pentane-1,4-diamine [ No CAS ]

Reference： [1]Biochemical Pharmacology,2005,vol. 70,p. 1158 - 1166

38
[ 881-07-2 ]
2-methyl-8-(4-phthalimido-1-methylbutylamino)quinoline [ No CAS ]

Reference： [1]Biochemical Pharmacology,2005,vol. 70,p. 1158 - 1166

39
[ 881-07-2 ]
2-benzothiazol-2-yl-quinolin-8-ylamine [ No CAS ]

Reference： [1]Chemistry Letters,2004,vol. 33,p. 702 - 703

40
[ 881-07-2 ]
[ 698376-51-1 ]

Reference： [1]Chemistry Letters,2004,vol. 33,p. 702 - 703

41
[ 881-07-2 ]
[ 87831-39-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 151 - 154

42
[ 881-07-2 ]
[ 15733-85-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 151 - 154

43
[ 881-07-2 ]
[ 110683-76-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 151 - 154

44
[ 881-07-2 ]
(8-amino-1,2,3,4-tetrahydro-quinolin-2-yl)-methanol [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 151 - 154

45
[ 881-07-2 ]
[ 405196-83-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 151 - 154

46
[ 881-07-2 ]
[ 405196-85-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 151 - 154

47
[ 881-07-2 ]
[ 405196-84-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 151 - 154

48
[ 881-07-2 ]
[ 405196-82-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 151 - 154

49
[ 881-07-2 ]
[ 179627-10-2 ]

Reference： [1]Tetrahedron,2001,vol. 57,p. 7623 - 7628

50
[ 881-07-2 ]
[ 380153-78-6 ]

Reference： [1]Tetrahedron,2001,vol. 57,p. 7623 - 7628

51
[ 881-07-2 ]
7,16-bis(8-amino-7-quinolinylmethyl)diaza-18-crown-6 [ No CAS ]

Reference： [1]Tetrahedron,2001,vol. 57,p. 7623 - 7628

52
[ 881-07-2 ]
7,16-bis(8-nitro-2-quinolinylmethyl)diaza-18-crown-6 [ No CAS ]

Reference： [1]Tetrahedron,2001,vol. 57,p. 7623 - 7628

53
[ 881-07-2 ]
[ 380153-80-0 ]

Reference： [1]Tetrahedron,2001,vol. 57,p. 7623 - 7628

54
[ 881-07-2 ]
(E)-2-[2-(3,4-dihydroxyphenyl)ethenyl]-8-aminoquinoline [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1998,vol. 41,p. 2846 - 2857

55
[ 881-07-2 ]
(E)-2-[2-(3,4-dihydroxyphenyl)ethenyl]-8-nitroquinoline [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1998,vol. 41,p. 2846 - 2857

56
[ 881-07-2 ]
(E)-2-[2-(3,4-diacetoxyphenyl)ethenyl]-8-aminoquinoline [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1998,vol. 41,p. 2846 - 2857

57
[ 881-07-2 ]
[ 164394-31-4 ]