[ CAS No. 6646-51-1 ] {[proInfo.proName]}

Name: 6646-51-1|1-Methyl-1H-imidazol-2-amine|97%
Brand: Ambeed
SKU: A124493
Rating: 91 (40 reviews)

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

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Quality Control of [ 6646-51-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 6646-51-1 ]

SDS Specification

Alternatived Products of [ 6646-51-1 ]

Product Details of [ 6646-51-1 ]

CAS No. :	6646-51-1	MDL No. :	MFCD01646103
Formula :	C₄H₇N₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NQCJWEXYVVFKBT-UHFFFAOYSA-N
M.W :	97.12	Pubchem ID :	566321
Synonyms :

Calculated chemistry of [ 6646-51-1 ]

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.89
TPSA :	43.84 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	-0.33
Log Po/w (WLOGP) :	0.01
Log Po/w (MLOGP) :	-0.68
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	-0.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.76
Solubility :	16.8 mg/ml ; 0.173 mol/l
Class :	Very soluble
Log S (Ali) :	-0.13
Solubility :	72.1 mg/ml ; 0.742 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.35
Solubility :	43.0 mg/ml ; 0.443 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

Safety of [ 6646-51-1 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3259
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 6646-51-1 ]

* 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 [ 6646-51-1 ]
Downstream synthetic route of [ 6646-51-1 ]

[ 6646-51-1 ] Synthesis Path-Upstream 1~4

1
[ 1671-82-5 ]
[ 6646-51-1 ]

Yield	Reaction Conditions	Operation in experiment
17%	at 80℃;	To a stirred solution of l-methyl-2-nitro-lH-imidazole (542-1) (500 mg, 3.9 mmol) in AcOH (15 mL) was added Fe (1.34 g, 24 mmol). The resulting mixture was stirred at 80°C overnight. The reaction was filtered through a pad of celite and the filtrate was concentrate under vacuum. The residue was purified by prep. HPLC (C 18, 10 to 90percent acetonitrile in H₂0 (with 0.1percent HCOOH)) to give 1 -methyl- 1 H- imidazol-2-amine (542-2) (66 mg, 17 percent) as a yellow solid.

Reference： [1] Patent: WO2016/4272, 2016, A1, . Location in patent: Paragraph 00799

2
[ 51081-36-8 ]
[ 6646-51-1 ]

Reference： [1] Tetrahedron Letters, 1982, vol. 23, # 7, p. 699 - 702

3
[ 506-68-3 ]
[ 122-07-6 ]
[ 6646-51-1 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 13, p. 3443 - 3450

4
[ 7720-39-0 ]
[ 74-88-4 ]
[ 6646-51-1 ]

Reference： [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2002, vol. 45, # 12, p. 1055 - 1064

[ 6646-51-1 ] Synthesis Path-Downstream 1~31

1
[ 6646-51-1 ]
[ 15781-72-3 ]
1-methyl-6-ethyl-7-hydroxy-4,5-dihydroimidazo<1,2-a>pyrimidin-5-one [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,1980,vol. 17,p. 337 - 340

2
[ 6646-51-1 ]
[ 64321-74-0 ]
[ 114350-79-7 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 1453 - 1462

3
[ 6646-51-1 ]
[ 80777-17-9 ]
[ 80777-33-9 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 1453 - 1462

4
[ 6646-51-1 ]
[ 59197-85-2 ]
[ 114350-72-0 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 1453 - 1462

5
[ 6646-51-1 ]
[ 75999-37-0 ]
[ 75999-41-6 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 1453 - 1462

6
[ 51081-36-8 ]
[ 6646-51-1 ]

Reference： [1]Tetrahedron Letters,1982,vol. 23,p. 699 - 702

7
[ 6646-51-1 ]
[ 74-88-4 ]
2-amino-1,3-dimethylimidazolium iodide [ No CAS ]

Reference： [1]Zeitschrift fur Naturforschung, B: Chemical Sciences,1995,vol. 50,p. 1779 - 1784

10
[ 6646-51-1 ]
[ 122-51-0 ]
[ 762-04-9 ]
[(diethoxy-phosphoryl)-(1-methyl-1H-imidazol-2-ylamino)-methyl]-phosphonic acid diethyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 3721 - 3738

11
[ 7720-39-0 ]
[ 74-88-4 ]
[ 6646-51-1 ]

Yield	Reaction Conditions	Operation in experiment
72%	With copper(l) iodide; 8-quinolinol; sodium t-butanolate; In methanol; at 50℃; for 36h;	dissolving 2-amino-1H-imidazole and methyl iodide in anhydrous methanol,Reaction at 50 C for 36 h under the action of a catalytic system to obtain 1-methyl-1H-imidazole-2-amineAmong them, the catalytic system consists of the main cuprous iodide,8-hydroxyquinoline and NaOtBu,The molar ratio of 2-amino-1H-imidazole to methyl iodide is 1: 1,The molar ratio of cuprous iodide to 8-hydroxyquinoline is 1: 1,The molar ratio of cuprous iodide to 2-amino-1H-imidazole is 0.05: 1.The molar ratio of NaOtBu to 2-amino-1H-imidazole is 1: 1;

Reference： [1]Patent: CN110396116,2019,A .Location in patent: Paragraph 0154; 0159
[2]Journal of labelled compounds and radiopharmaceuticals,2002,vol. 45,p. 1055 - 1064

12
[ 6646-51-1 ]
[ 73742-45-7 ]
5-chloro-6-[2-imino-3-methyl(4-imidazolin-1-yl)]methyl}uracil hydrochloride [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 3443 - 3450

13
[ 506-68-3 ]
[ 122-07-6 ]
[ 6646-51-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 3443 - 3450

14
[ 123-75-1 ]
[ 6646-51-1 ]
[ 110-17-8 ]
[ 245539-09-7 ]
N-(1-methyl-1H-imidazol-2-yl)-N'-phenyl-1-pyrrolidinecarboximidamide fumarate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; triethylamine; In dichloromethane; isopropyl alcohol;	EXAMPLE VIII N-(1-methyl-1H-imidazol-2-yl)-N'-phenyl-1-pyrrolidinecarboximidamide fumarate To a chilled solution of 4.26 g (0.060 mole) of pyrrolidine in 45 ml of anhydrous ether is added dropwise under nitrogen a solution of 7.44 g (0.060 mole) of phenylisocyanide dichloride and 6.06 g (0.060 mole) of triethylamine in 45 ml of anhydrous ether. The ice bath is removed and the white suspension is stirred at room temperature for two hours. The precipitated triethylamine hydrochloride is filtered off and washed with three 30 ml portions of ether. To the combined ether filtrates is added 6.06 g (0.060 mole) of triethylamine and the mixture is again chilled in an ice-bath. A solution of <strong>[6646-51-1]2-amino-1-methylimidazole</strong> (prepared from the corresponding hydrochloride salt with 50% sodium hydroxide and extracted with methylene chloride) in methylene chloride is added dropwise under nitrogen to the reaction mixture. The colorless solution is allowed to come to room temperature and stirred under nitrogen overnight. After evaporation of the solvent, the residue is treated with CH2 Cl2 and converted to the free base form with cold 3 N sodium hydroxide. The organic layer is dried over potassium carbonate, filtered and the solvent evaporated in vacuo to give 13.8 g (95%) of an oil. Acid-base extraction gives 6.1 g (42%) of the crude free base, N-(1-methyl-1H-imidazol-2-yl)-N'-phenyl-1-pyrrolidinecarboximidamide. Recrystallization from benzene-hexane (1:1) yields pure free base, m.p. 115-118 C., which is converted to the fumarate salt with one equivalent of fumaric acid (2.4 g, 0.002 mole) in isopropanol. Recrystallization from methanol-ether (1:1) affords 7.0 g of the pure salt, N-(1-methyl-1H-imidazol-2-yl)-N'-phenyl-1-pyrrolidinecarboximidamide fumarate, m.p. 156.5-159.5 C.

Reference： [1]Patent: US4182865,1980,A

15
[ 6646-51-1 ]
[ 188975-34-0 ]
5(S)-(N-methylimidazol-2-ylaminomethyl)-3-(3-fluoro-4-(3,6-dihydro-(2H)-pyran-4-yl)phenyl)oxazolidin-2-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
4.6%		To a stirred solution of <strong>[6646-51-1]1-methyl-2-aminoimidazole</strong>(401 mg, 3.0 mmol) in dry THF (10 ml), cooled to -78 C., under argon, was added slowly n-BuLi(1.33M, 4.5 ml, 6.0 mmol), followed after 1 h by 5(R)-methylsulfonyloxymethyl-3-(3-fluoro-4-(3,6-dihydro-(2H)-pyran-4-yl)phenyl)oxazolidin-2-one (see Example 41; 542 mg, 1.46 mol) suspended in dry THF(20 ml). The reaction was allowed to come to room temperature and then refluxed for 18 h. The reaction was quenched with ammonium chloride solution(10%w/v, 30 ml), extracting the mixture with chloroform (5×20 ml). The extracts were dried (sodium sulfate) concentrated by rotary evaporation, chromatographed by MPLC (Merck 9385 silica, 3% methanol/dichloromethane eluent) and the pure fractions combined to give the title compound (25 mg, 4.6%). [0713] NMR (300Mz, DMSO-d6), delta/ppm: 2.40 (m, 2H), 3.36-3.56 (m, 5H), 3.82 (m, 3H), 4.06-4.32 (m, 4H), 5.06 (m, 1H), 6.05 (m, 1H), 6.82 (s, 1H), 7.11 (s, 1H), 7.32 (m, 2H), 7.55 (d, 1H). MS: ES+(M+H)=373.

Reference： [1]Patent: US2003/207899,2003,A1 .Location in patent: Page/Page column 45

16
[ 6646-51-1 ]
[ 929899-17-2 ]
1-methyl-6-[4-(1-methyl-5-trifluoromethyl-1H-pyrazol-3-yl)-phenyl]-1H-imidazo[1,2-a]imidazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		To a solution of 1-methyi-1H-imdazol-2-ylamine (100 mg, 0.749 mmol) in 1,2-DCE (14 mL) at rt was added f-BuOK (84 mg, 0.749 mmol)- After 15 min, 2-bromo-i-[4-(1-methyl- 5-trifluoromethyl-1 H-pyrazol-3-yl)-phe?ylJ-ethanone (260 mg, 0.749 mmol) was added and the mixture was heated at 80 "C for 2 h. The mixture was cooled and filtered, rinsing with 1,2- DCE- The isolated white fluffy solid (141.5 mg) was stirred in 48% aq. HBr (3.0 mL) for 8 h. The mixture was poured into 1 M NaOH (50 mL) and extracted with CH2Cl2 (2 x 50 mL). The combined extracts were dried (Na2SO4), filtered, and concentrated to provide 59.7 mg of 1- methyI-6-[4-(1 -methyl-5-trifluoromethyM H-pyrazol-3-yl)-rhohenyI]-1 H-irnidazo[1 ,2-a]mdazole as a white solid. The tosyiate salt was formed using the general procedure. MS: (M+) 346. 1H NMR (400 MHz, DMSO-De): delta 8.22 (s, 1), 8.07 (d, 2, J = 8.5), 7.90 (d, 2, J = S.5), 7.76 (s, 1), 7.57-7.59 (m, 2), 7,51 (d, 2, J = 8.1), 7.15 (d, 2, J = 7.9), 4.08 (s, 3), 3.85 (s, 3), 2.32 (S, 3). (C3a IC50 = 194 nM)

Reference： [1]Patent: WO2007/34278,2007,A2 .Location in patent: Page/Page column 50

17
[ 109-04-6 ]
[ 6646-51-1 ]
[ 1369433-27-1 ]

Reference： [1]Synlett,2012,p. 285 - 289

18
[ 626-55-1 ]
[ 6646-51-1 ]
[ 1369433-28-2 ]

Reference： [1]Synlett,2012,p. 285 - 289

19
[ 6646-51-1 ]
[ 108-86-1 ]
[ 1369433-26-0 ]

Reference： [1]Synlett,2012,p. 285 - 289

20
[ 6646-51-1 ]
[ 3368-21-6 ]
[ 1427204-60-1 ]

Yield	Reaction Conditions	Operation in experiment
	With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; for 12h;Inert atmosphere;	General procedure: (E)-3-(4-ethylphenyl)acrylic acid (100 mg, 0.567 mmol), 3-((ethylimino)methyleneamino)-N,N-dimethylpropan-1-aminium chloride (163 mg, 0. 851 mmol), and N,N-dimethylpyridin-4-amine (13 mg, 0.19 mmol) were dissolved in dichloromethane (10 mL). N-ethyl-N-isopropylpropan-2-amine (161 mg, 1.248 mmol) was added followed by 4,5-dihydrothiazol-2-amine (64 mg, 0.624 mmol). The reaction mixture was stirred for 12 hours at room temperature. The reaction was concentrated under vacuum. Purification by column chromatography provided (E)-N-(4,5-dihydrothiazol-2-yl)-3-(4-ethylphenyl)acrylamide as a white powder (58 mg, 40% yield).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 1834 - 1838

21
[ 6646-51-1 ]
[ 1454908-45-2 ]
C₂₄H₂₆F₃N₅O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl-formamide; at 75℃; for 16h;	Step 3 Preparation of 2,2-Difluoro-N-[(1S,2R)-1-fluoromethyl-2-hydroxy-2-(4-{6-[(1-methyl-1H-imidazol-2-ylamino)-methyl]-pyridin-3-yl}-phenyl)-ethyl]-acetamide A solution of 1-{(4S,5R)-5-[4-(6-chloromethyl-pyridin-3-yl)-phenyl]-4-fluoro-methyl-2,2-dimethyl-oxazolidin-3-yl}-2,2-difluoro-ethanone (25 mg, 0.06 mmol) and 1-Methyl-1H-imidazol-2-ylamine (30 mg, 0.3 mmol) in dimethyl formamide (2 ml) is heated at 75 C. for 16 h. The reaction mixture is concentrated to dryness, dissolved in CH2Cl2 (1 ml) and treated with trifluoroacetic acid (0.5 ml) and water (0.1 ml). The mixture is shaken at ambient temperature for 2 hours and then concentrated to dryness. The crude product is purified by preparative HPLC to give the title compound (7 mg): 1H NMR (400 MHz, DMSO-d6) 2.50 (s, 3H), 3.51 (s, 2H), 4.24-4.36 (m, 1.5H), 4.37-4.46 (m, 0.5H), 4.51-4.59 (m, 0.5H), 4.63-4.71 (m, 0.5H), 4.87-4.92 (m, 1H), 5.31 (s, 2H), 6.22 (t, 1H), 7.05-7.10 (m, 2H), 7.40-7.52 (m, 3H), 7.66-7.74 (m, 2H), 8.09-8.16 (m, 1H), 8.86 (s, 1H), 9.63-9.69 (m, 1H). m/z M+H 434.

Reference： [1]Patent: US2013/237502,2013,A1 .Location in patent: Paragraph 0708

22
[ 6646-51-1 ]
C₁₇H₁₂F₂N₄O₂ [ No CAS ]
C₂₁H₁₇F₂N₇O [ No CAS ]

Reference： [1]MedChemComm,2015,vol. 6,p. 444 - 454

23
[ 1671-82-5 ]
[ 6646-51-1 ]

Yield	Reaction Conditions	Operation in experiment
17%	With iron; acetic acid; at 80℃;	To a stirred solution of l-methyl-2-nitro-lH-imidazole (542-1) (500 mg, 3.9 mmol) in AcOH (15 mL) was added Fe (1.34 g, 24 mmol). The resulting mixture was stirred at 80C overnight. The reaction was filtered through a pad of celite and the filtrate was concentrate under vacuum. The residue was purified by prep. HPLC (C 18, 10 to 90% acetonitrile in H20 (with 0.1% HCOOH)) to give 1 -methyl- 1 H- imidazol-2-amine (542-2) (66 mg, 17 %) as a yellow solid.

Reference： [1]Patent: WO2016/4272,2016,A1 .Location in patent: Paragraph 00799

24
[ 6646-51-1 ]
[ 87-13-8 ]
[ 85869-19-8 ]

Yield	Reaction Conditions	Operation in experiment
	at 160℃; for 16h;	A mixture of amine (1 equiv.) and diethyl ethoxymethylenemalonate (1.35 equiv.) in 1,2,4-trichlorobenzene is heated at 160 C with a distill collector for 16 hr. Ethanol that forms during the reaction is collected at the top of a short fractionating column. Next, the reaction mixture is allowed to cool and then the solid is filtered off, washed with hexane, dried to give the ethyl ester product.

Reference： [1]Patent: WO2017/40877,2017,A1 .Location in patent: Paragraph 00147; 00148

25
[ 5781-53-3 ]
[ 6646-51-1 ]
C₇H₉N₃O₃ [ No CAS ]

Reference： [1]Organic Letters,2017,vol. 19,p. 3033 - 3036

26
[ 6646-51-1 ]
[ 26250-84-0 ]
tert-butyl (2S)-2-[(1-methylimidazol-2-yl)carbamoyl]piperidine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
10%		To the reaction flask was added (2S) -1-t-butoxycarbonylpiperidine-2-carboxylic acid (2.3 g, 10.0 mmol)Dichloromethane (10 mL) and1-ethyl- (3-dimethylaminopropyl) carbodiimide (i.e., EDCI) (2.3 g, 12.0 mmol)Add room temperature after 5min,<strong>[6646-51-1]1-methyl-2-aminoimidazole</strong> (1.07 g, 11.0 mol) was added,Stirred at room temperature for 5 hours,The reaction solution was washed successively with water (10 mL x 2), saturated brine (10 mL x 1), dried over anhydrous sodium sulfate and concentrated under reduced pressure. The residue was separated by column chromatography (dichloromethane / methanol (v / v) = 50 : 1) to give tert-butyl as a white solid(2-chloro-2-yl) aminocarbonyl] piperidine-1-carboxylate (4B) (308 mg, yield: 10%).

Reference： [1]Patent: CN106699744,2017,A .Location in patent: Paragraph 0203; 0204 ; 0205; 0206; 0207; 0208; 0209

27
[ 6646-51-1 ]
5-chloro-7-methoxy-6-(4-methoxyphenyl)-2,3-diphenylpyrazolo[1,5-a]pyrimidine [ No CAS ]
7-methoxy-6-(4-methoxyphenyl)-N-(1-methyl-1H-imidazol-2-yl)-2,3-diphenylpyrazolo[1,5-a] pyrimidin-5-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With tris-(dibenzylideneacetone)dipalladium(0); sodium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 110℃; for 1h;Inert atmosphere; Microwave irradiation;	Intermediate 5 (100 mg, 0.226 mmol) , <strong>[6646-51-1]1-methyl-1H-imidazol-2-amine</strong> (33 mg, 0.340 mmol) , tris (dibenzylideneacetone) dipalladium (0) (206 mg, 0.226 mmol) , xantphos (130 mg, 0.226 mmol) and sodium carbonate (48 mg, 0.515 mmol) in 1, 4-dioxane (5 mL) under heating at 110 through microwave irradiation for 1 hour under N2 atmosphere. LC-MS: m/z 503.2 (M+H) +.

Reference： [1]Patent: WO2018/39972,2018,A1 .Location in patent: Page/Page column 83

28
[ 6646-51-1 ]
[ 64-18-6 ]
7-bromo-N-(pyrazin-2-yl)quinolin-4-amine [ No CAS ]
N7-(1-methyl-1H-imidazol-2-yl)-N4-(pyrazin-2-yl)quinoline-4,7-diamine formate [ No CAS ]

Reference： [1]ACS Infectious Diseases,2018,vol. 4,p. 577 - 591

29
ethyl 2-imino-3-methyl-2,3-dihydro-1H-imidazole-1-carboxylate [ No CAS ]
[ 6646-51-1 ]

Reference： [1]Organic and Biomolecular Chemistry,2018,vol. 16,p. 4243 - 4260

30
[ 6646-51-1 ]
[ 474659-26-2 ]
7-methoxy-N-(1-methyl-1H-imidazol-2-yl)quinoline-3-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
12%		General procedure: N,N-Diisopropylethylamine (3.0-4.0 eq) was added to 8-methoxyquinoline-3-carboxylic acid (1.0 eq) in solvent (dichloromethane, tetrahydrofuran,or N,N-dimethylformamide, 0.05 to 0.2 M) at room temperature. Then, 1-((dimethylamino)(dimethyliminio)methyl)-1H-[1,2,3]triazolo[4,5-b]pyridine 3-oxide hexafluorophosphate(V)(1.0-1.5 eq) was added and the reaction mixture was stirred for five minutes. Then, amine (1.0 - 2.0 eq) was added and the reaction mixture was stirred for one to sixteen hours. 10% Aqueous citric acid was added and the reaction mixture was extracted with dichloromethane, washed with saturated sodium bicarbonate, dried over magnesium sulfate, filtered,and concentrated. The resulting residue was purified by RP HPLC or silica gel chromatography to give the quinoline-3-carboxamide (1%-95% yield).

Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 1456 - 1478

31
[ 6646-51-1 ]
[ 586-75-4 ]
4-bromo-N-(1-methyl-1H-imidazol-2-yl)benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
77%	With potassium hydrogencarbonate; In ethanol; at 50℃; for 12h;	dissolving <strong>[6646-51-1]1-methyl-1H-imidazol-2-amine</strong> and 4-bromobenzoyl chloride in a molar ratio of 1: 1 in ethanol, and reacting at 50 C for 12 hours under the action of catalyst KHCO3,4-bromo-N- (1-methyl-1H-imidazol-2-yl) benzoimide ligand was obtained,The molar ratio of KHCO3 to 4-bromobenzoyl chloride is 4: 1;The product was also separated and purified by column chromatography; the elution solvent used for the column chromatography was ethyl acetate-n-hexane;

Reference： [1]Patent: CN110396116,2019,A .Location in patent: Paragraph 0154; 0160-0161

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P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
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P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 6646-51-1 ] {[proInfo.proName]}

Quality Control of [ 6646-51-1 ]

Related Doc. of [ 6646-51-1 ]

Product Details of [ 6646-51-1 ]

Calculated chemistry of [ 6646-51-1 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 6646-51-1 ]

Application In Synthesis of [ 6646-51-1 ]

[ 6646-51-1 ] Synthesis Path-Upstream 1~4

[ 6646-51-1 ] Synthesis Path-Downstream 1~31

Related Functional Groups of [ 6646-51-1 ]

Amines

Related Parent Nucleus of [ 6646-51-1 ]

Imidazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

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[ 6646-51-1 ]

Related Parent Nucleus of
[ 6646-51-1 ]