[ CAS No. 10300-69-3 ] {[proInfo.proName]}

Name: 10300-69-3|2-Chloroacetimidamide hydrochloride|97%
Brand: Ambeed
SKU: A186338
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Quality Control of [ 10300-69-3 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 10300-69-3 ]

CAS No. :	10300-69-3	MDL No. :	MFCD00053013
Formula :	C₂H₆Cl₂N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GUPOZVHRTJYZCX-UHFFFAOYSA-N
M.W :	128.99	Pubchem ID :	2776957
Synonyms :

Calculated chemistry of [ 10300-69-3 ]

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	29.79
TPSA :	49.87 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.98
Solubility :	13.4 mg/ml ; 0.104 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	6.88 mg/ml ; 0.0533 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	37.0 mg/ml ; 0.287 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Safety of [ 10300-69-3 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P271-P272-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P362+P364-P403+P233-P501	UN#:	3261
Hazard Statements:	H314-H317	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 10300-69-3 ]

* 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 [ 10300-69-3 ]
Downstream synthetic route of [ 10300-69-3 ]

[ 10300-69-3 ] Synthesis Path-Upstream 1~1

1
[ 102-52-3 ]
[ 10300-69-3 ]
[ 54198-88-8 ]

Reference： [1] Patent: EP1422228, 2004, A1, . Location in patent: Page 207
[2] Patent: WO2015/90599, 2015, A1, . Location in patent: Page/Page column 45

[ 10300-69-3 ] Synthesis Path-Downstream 1~38

1
[ 10300-69-3 ]
[ 69322-91-4 ]
[ 69322-88-9 ]

Reference： [1]Journal of general chemistry of the USSR,1978,vol. 48,p. 2237 - 2240
Zhurnal Obshchei Khimii,1978,vol. 48,p. 2465 - 2468

2
[ 10300-69-3 ]
[ 50433-21-1 ]

Reference： [1]Journal of Pharmaceutical Sciences,1968,vol. 57,p. 455 - 459
[2]Journal of Medicinal Chemistry,1979,vol. 22,p. 295 - 301

3
[ 10300-69-3 ]
[ 10319-70-7 ]

Reference： [1]Journal of Organic Chemistry,1962,vol. 27,p. 4382 - 4385

4
[ 10300-69-3 ]
[ 65064-76-8 ]

Reference： [1]Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1977,vol. 26,p. 1981 - 1983
Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1977,vol. 26,p. 2139 - 2141

5
[ 10300-69-3 ]
[ 2524-05-2 ]
[ 69322-86-7 ]

Reference： [1]Journal of general chemistry of the USSR,1978,vol. 48,p. 2237 - 2240
Zhurnal Obshchei Khimii,1978,vol. 48,p. 2465 - 2468

6
[ 10300-69-3 ]
[ 594-42-3 ]
[ 74461-64-6 ]

Reference： [1]Journal of Organic Chemistry,1962,vol. 27,p. 2589 - 2592

7
[ 10300-69-3 ]
[ 2524-07-4 ]
[ 69322-87-8 ]

Reference： [1]Journal of general chemistry of the USSR,1978,vol. 48,p. 2237 - 2240
Zhurnal Obshchei Khimii,1978,vol. 48,p. 2465 - 2468

8
[ 110-91-8 ]
[ 10300-69-3 ]
2-morpholinoacetamidine hydrochloride [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1989,vol. 32,p. 2381 - 2388

9
[ 41264-52-2 ]
[ 10300-69-3 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1981,p. 433 - 436

10
[ 10300-69-3 ]
[ 87-13-8 ]
ethyl 2-chloromethyl-1,6-dihydro-6-oxo-5-pyrimidinecarboxylate [ No CAS ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1995,vol. 43,p. 166 - 168

11
[ 102-52-3 ]
[ 10300-69-3 ]
[ 54198-88-8 ]

Yield	Reaction Conditions	Operation in experiment
	In water; at 100℃; for 16h;	To chloroacetoamidine hydrochloride (19.7 g) was added 1,1,3,3-tetramethoxypropane (50 ml), and the mixture was stirred for 16 hours at 100°C. After cooling to room temperature, the mixture was added to water, extracted with methylene chloride, and dried over magnesium sulfate. The solvent was removed under reduced pressure to give 2-(chloromethyl)pyrimidine (2.0 g). 1H-NMR (200 MHz, CDCl3) delta 4.76 (2H, s), 7.27 to 7.30 (1H, m), 8.78 (1H, d, J = 5.2 Hz)
	at 100℃; for 16h;	Step A: 2-(Chloromethyl)pyrimidineA suspension of Chloroacetamidine HCl (5 g, 38.76 mmol) in 1 ,1 ,3,3-tetramethoxy propane (12.5 mL) was heated at 100°C for 16 h. Reaction mixture was diluted with H20 (50 mL), the pH adjusted to ~8 using NaHC03and extracted with DCM (2x 50 mL). The organic layer was washed with brine (50 mL), then 4N Dioxane-HCI (2 mL) was added to the organic layer and stirred for 10 min. The organic layer was dried (Na2S0 ), filtered and evaporated in vacuo to give the crude product (10 g) which was employed in the next step without further purification.

Reference： [1]Patent: EP1422228,2004,A1 .Location in patent: Page 207
[2]Patent: WO2015/90599,2015,A1 .Location in patent: Page/Page column 45

12
[ 10300-69-3 ]
[ 1454-53-1 ]
[ 859825-10-8 ]

Yield	Reaction Conditions	Operation in experiment
72%	With sodium methylate; In methanol; at 100℃; for 0.25h;Microwave irradiation;	Example 5 N- (4-tert-Butylphenyl)-7- (3-chloropyridin-2-yl)-5, 6,7, 8-tetrahydro-2- (methoxymethyl) pyrido [3, 4-d] pyrimidin-4-amine hydrochloride A. 7-Benzyl-5, 6,7, 8-tetrahydro-2- (methoxymethyl) pyrido [3, 4-d] pyrimidin-4 (3H) -one [00236] A mixture of 1-benzyl-3-ethoxycarbonyl-4-piperidone hydrochloride (0.285 g, 0.96 mmol), <strong>[10300-69-3]2-<strong>[10300-69-3]chloroacetamidine hydrochloride</strong></strong> (0.149 g, 1.16 mmol) and sodium methoxide (1.9 ml of a 25% wt/wt solution in methanol) and methanol (0.5 mL) was heated in a sealed tube in microwave (Emrys Optimizer model, Personal Chemistry) at 100C for 15 min. The mixture was allowed to cool to r. t. and concentrated under reduced pressure to leave a brown solid. The solietWas taKen'up-m water u-mLand extracted with a J. i mixture 01 cniorororm : isopropanol « 3 x 30 mL). The combined organic extracts were dried over sodium sulfate and concentrated to dryness to leave the title compound (0.196 g, 72%) which was used directly without further purification.

Reference： [1]Patent: WO2005/66171,2005,A1 .Location in patent: Page/Page column 64-65

13
[ 10300-69-3 ]
[ 76-05-1 ]
N-(3-((benzyl(methyl)amino)methyl)-1,2,4-thiadiazol-5-yl)-2-(2-tert-butylphenoxy)pyridin-3-amine bistrifluoroacetic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		A mixture of N-benzylmethylamine (68 muL, 0.53 mmol), diisopropylethylamine (187 muL, 1.06 mmol) and <strong>[10300-69-3]chloroacetamidine hydrochloride</strong> (68 mg, 0.53 mmol) in DMF (5 mL) was stirred at rt for 18 h. 2-(2-tert-butylphenoxy)-3-isothiocyanatopyridine (Example 1a) (150 mg, 0.53 mmol) was then added and mixture was stirred for 3 h at 80 C. The reaction mixture was cooled to rt and diethylazodicarboxylate (168 muL, 1.06 mmol) was added and mixture was stirred for 2 h. The reaction mixture was purified by preparative HPLC to give Example 94 (2 mg, 2TFA salt) as a white. (M+H)+=460. 1H NMR (400 MHz, DMSO d6) delta ppm 1.30 (s, 9 H), 2.26 (s, 3H), 3.64 (s, 2H), 3.67 (s, 2H), 6.92 (dd, J=7.83, 1.26 Hz, 1 H), 7.12-7.39 (m, 9 H), 7.42 (dd, J=7.83, 1.52, 1H), 7.76 (dd, J=5.05, 1.26, 1H), 8.89 (d, J=7.58 Hz, 1H), 10.82 (s, 1 H).

Reference： [1]Patent: US2006/173002,2006,A1 .Location in patent: Page/Page column 45

14
[ 1379225-96-3 ]
[ 96042-30-7 ]
[ 10300-69-3 ]
[ 438564-63-7 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydrogencarbonate; In acetonitrile;	4. Preparation of 1-(2-Chloromethyl-3-ethyl-3H-benzoimidazol-5-yl)-ethanone A mixture of 1-(4-amino-3-ethylamino-phenyl)-ethanone (300 mg, 1.69 mmol) and <strong>[10300-69-3]2-<strong>[10300-69-3]chloroacetamidine hydrochloride</strong></strong> (804 mg, 5.1 mmol) in acetonitrile (20 mL) is refluxed for 3 hours. Solvent is removed and the residue is treated with NaHCO3 (5%, 20 mL) and DCM (50 mL). The organic layer is separated and the aqueous layer is extracted with DCM (2*40 mL). The combined organic layers are dried and solvent removed to give 1-(2-Chloromethyl-3-ethyl-3H-benzoimidazol-5-yl)-ethanone.

Reference： [1]Patent: US2003/69257,2003,A1

15
[ 75-70-7 ]
[ 10300-69-3 ]
[ 74461-64-6 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; In dichloromethane; water;	EXAMPLE XI.1A This Example illustrates a general procedures for the preparation of 5-chloro-3-substituted-1,2,4-thiadiazoles as demonstrated by the following preparation of 5-chloro-3-chloromethyl-1,2,4-thiadiazole from <strong>[10300-69-3]chloroacetamidine hydrochloride</strong>. A suspension of <strong>[10300-69-3]chloroacetamidine hydrochloride</strong> (12.9 g) in dichloromethane (100 cm3) was cooled to -5 C. and perchloromethyl mercaptan (20.44 g) was added. Sodium hydroxide in water (20 g in 30 cm3) was added dropwise (exotherm), maintaining the temperature of the reaction mixture below 5 C. After the addition was complete, the reaction was allowed to warm to the ambient temperature and stirred overnight. The mixture was diluted with water and dichloromethane and the whole filtered through a pad of celite to remove insoluble material. The organic phase was separated, washed with saturated brine and dried over magnesium sulfate. The solution of product was then filtered and evaporated under reduced pressure to give a brown oil (9.72 g) which was used without further purification. M+ =168; 1 H NMR: delta 4.75(s).

Reference： [1]Patent: US5705516,1998,A

16
[ 110-91-8 ]
[ 10300-69-3 ]
2-morpholinoacetamidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydride;	Conversely, <strong>[10300-69-3]2-<strong>[10300-69-3]chloroacetamidine hydrochloride</strong></strong> is reacted with an appropriate nucleophile to form an appropriate amidine derivative. The amidine is reacted with ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride to afford the intermediate 2-substituted-N-substituted-6-(pyridin-2-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine derivative. This intermediate pyrido[4,3-d]pyrimidin-4-amine is then subjected to the reaction sequence described in Scheme 2 to yield appropriately 2-substituted N-substituted-6-(pyridin-2-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine derivative. As a representative example, synthesis of N-(4-tert-butylphenyl)-6-(3-chloropyridin-2-yl)-5,6,7,8-tetrahydro-2- (morpholinomethyl)pyrido[4,3-d]pyrimidin-4-amine is depicted in Scheme 4.
	In tetrahydrofuran;	A. 2-morpholinoacetamidine Sodium hydride (2.4 g, 60 mmol, 60%) was added to a solution of morpholine (5.2 g, 60 mmol) in THF (40 mL, anhydrous) and stirred for 30 min at room temperature under nitrogen. Chloroacetamidine hydrochloride (2.58 g, 20 mmol) was added to this solution in one portion and stirred at 50 C. overnight. Solvent was removed under reduced pressure and the dark brown oily residue was directly used in the next step.

Reference： [1]Patent: US2006/258689,2006,A1 .Location in patent: Page/Page column 24
[2]Patent: US2005/277643,2005,A1

17
[ 10300-69-3 ]
[ 1072-71-5 ]
2-amidinomethylthio-5-mercapto-1,3,4-thiadiazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In water; N,N-dimethyl-formamide; acetonitrile;	Reference Example 7 To a solution of 1.50 g of 2,5-dimercapto-1,3,4-thiadiazole and 4.2 ml of triethylamine in 30 ml of DMF was added 1.29 g of alpha-<strong>[10300-69-3]chloroacetamidine hydrochloride</strong> at room temperature under stirring. Further, the mixture was stirred for 2.5 hours at room temperature and concentrated under reduced pressure. The residue was subjected to a column chromatography on silica gel (100 g), eluding with a (4:1) mixture of acetonitrile and water. The pertinent fractions were collected and concentrated under reduced pressure, and the concentrate was subjected to a column chromatography on XAD-II (450 ml) being washed with water, and eluted with 10% aqueous ethanol. After concentrating, the precipitating crystals were filtered to give 755mg of 2-amidinomethylthio-5-mercapto-1,3,4-thiadiazole as colorless crystals, mp: 184-187 C. IR(KBr)cm-1: 3330, 3120, 1675, 1650 NMR(d6 -DMSO)delta: 2.93(2H,t,J=7 Hz), 4.50(2H,t,J=7 Hz), 8.91 (4H,br.)

Reference： [1]Patent: US4971963,1990,A

18
1N-sodium hydroxide [ No CAS ]
[ 10300-69-3 ]
[ 4303-27-9 ]
4-amidinomethylthio-2-mercaptothiazole hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; In ethanol; water; ethyl acetate;	Reference Example 19 In 20 ml of ethanol was suspended 1.49 g of thiazolidine -2,4-dithione, and 20 ml of 1N-sodium hydroxide solution was added under ice-cooling and stirring. To the mixture was added 1.29 g of alpha-<strong>[10300-69-3]chloroacetamidine hydrochloride</strong>, and the resultant was stirred at room temperature for 2.5 hours and concentrated. The precipitating crystals were collected by filtration, suspended to water, and hydrochloric acid was added to the suspension to dissolve the crystals. Thereafter this solution was subjected to a column chromatography on XAD-II (450 ml) being eluted with water. The elude was evaporated to dryness and treated with ethanol. The resultant crystals were washed with a (1:2) mixture of ethanol and ethyl acetate to give 0.48 g of 4-amidinomethylthio-2-mercaptothiazole hydrochloride as colorless crystals. mp 178-181 C. (decomp.) IR(KBr)cm-1: 3330, 3030, 2780, 1700, 1650 NMR (d6 -DMSO)delta: 3.84(2H,s), 7.25(1H,s), 9.05(2H,br.s), 9.28(2H,br.s)

Reference： [1]Patent: US4971963,1990,A

19
[ 107-14-2 ]
[ 10300-69-3 ]

Yield	Reaction Conditions	Operation in experiment
	With ammonium chloride; sodium; In methanol;	4.6 g (0.2 mol) of sodium were dissolved in 500 ml of methanol. 151 g (2 mol) of chloroacetonitrile were added dropwise, while cooling the mixture to about 20 C., and the mixture was then subsequently stirred at room temperature for 1 hour. 117.7 g (2.2 mol) of ammonium chloride were then added in portions and the mixture was again subsequently stirred for one hour. The solution was then evaporated in vacuo. The residue was stirred with ether, filtered off and rinsed with ether. 255 g (99% of theory) of chloroacetamidine hydrochloride were obtained in the form of dark crystals of melting point 98 C. Those compounds listed by their formulae in Table 4 were obtained in a manner analogous to that in Example 1.
		Synthesis of 2-chloroacetimidamide hydrochloride: NH2 [0700] To a stirred solution of sodium (153 mg, 6.65 mmol) in MeOH (16.5 mL) under argon atmosphere were added 2-chloroacetonitrile (5 g, 66.67 mmol) drop wise for 5 min at RT and stirred for 1 h. Then ammonium chloride (3.8 g, 71.69 mmol) was added portion wise for 10 min to the reaction mass and stirred for 1 h. The reaction was monitored by TLC; after completion of the reaction, the volatiles were removed in vacuo the crude. The crude was triturated with ether (2 x 20 mL) to afford crude 2- chloroacetimidamide hydrochloride (6 g) as black solid. The crude compound was carried to the next step without further purification.

Reference： [1]Patent: US4328029,1982,A
[2]Patent: WO2013/142269,2013,A1 .Location in patent: Paragraph 0699; 0700

20
[ 638-07-3 ]
[ 10300-69-3 ]
[ 76873-59-1 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; sodium methylate; In methanol; water;	EXAMPLE 3 2,6-Bis(chloromethyl)-4-hydroxypyrimidine Sodium methylate (5.4 g, 0.01 mole) was added to a solution of <strong>[10300-69-3]chloroacetamidine hydrochloride</strong> (6.45 g, 0.05 mole) and ethyl 4-chloroacetoacetate (8.3 g, 0.05 mole) in methanol (30 ml) at room temperature with stirring. The mixture was stirred at room temperature for 6 hours and concentrated under reduced pressure. The residue obtained was dissolved in water (50 ml). The pH of this aqueous solution was adjusted to 4 to 5 with conc. hydrochloric acid, followed by extraction with chloroform. The chloroform extract was washed with water, dried over anhydrous sodium sulfate and concentrated under reduced pressure to obtain 6.8 g of a yellow residue. The residue was recrystallized from ether to obtain 6.0 g of 2,6-bis(chloromethyl)-4-hydroxypyrimidine as colorless needle-like crystals (m.p. 136-138 C.)

Reference： [1]Patent: US4308258,1981,A

21
2-(phenylthio)acetamidine hydrochloride [ No CAS ]
[ 84544-87-6 ]
[ 10300-69-3 ]
[ 108-98-5 ]
[ 920-37-6 ]
4-amino-2-phenylsulphinylmethylpyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; triethylamine; In methanol; sodium hydroxide; ethanol; water; ethyl acetate;	To a solution of thiophenol (50 ml.) in 2.5 M aqueous sodium hydroxide (400 ml.) stirred under nitrogen at 20 was added <strong>[10300-69-3]chloroacetamidine hydrochloride</strong> (63 g.) in water (250 ml.). The precipitated solid was collected, pressed dry, suspended in EtOAc and the EtOAc evaporated. The solid was resuspended in EtOAc, a saturated solution of hydrochloric acid in EtOAc added and the mixture stirred for 30 minutes. The hydrochloride salt of phenylthioacetamide was collected, washed with ether and used directly. Phenylthioacetamidine hydrochloride (10 g.), 2-chloroacrylonitrile (8.75 g.), triethylamine (27.5 ml.) and EtOH (75 ml.) were heated under reflux together for 4 hours. The solution was evaporated in vacuo and the residue partitioned between EtOAc and 1 M aqueous hydrochloric acid. The aqueous extract was basified and extracted with EtOAc (3*100 ml.), dried (MgSO4) and evaporated in vacuo to give a red oil containing 4-amino-2-phenylthiomethylpyrimidine. The crude 4-amino-2-phenylthiomethylpyrimidine (15 g.) in MeOH (150 ml.) and water (100 ml.) at 60 was treated over 15 minutes with sodium metaperiodate (20 g.) in water (100 ml.). The MeOH was evaporated in vacuo and the clear aqueous solution decanted from the red gum which precipitated. 4-Amino-2-phenylsulphinylmethylpyrimidine crystallized from the aqueous solution as a white solid, m.p. 202-204. Recrystallisation from EtOH/ether gave an analytical sample, m.p. 207-208.

Reference： [1]Patent: US4447441,1984,A

22
[ 10300-69-3 ]
[ 105-45-3 ]
[ 23862-02-4 ]

Yield	Reaction Conditions	Operation in experiment
64%	With sodium hydroxide;	EXAMPLE 4 [2-(Chloromethyl)-4-hydroxy-6-methylpyrimidine] Chloroacetamidine hydrochloride (6.45 g, 0.05 mole), methyl acetoacetate (6.38 g, 0.055 mole) and 2 N aqueous sodium hydroxide solution (50 ml) were mixed and stirred for 1 hour at room temperature. The reaction solution was acidified (pH 4-5) with 6 N hydrochloric acid, followed by extraction with chloroform. The chloroform extract was dried over anhydrous sodium sulfate and concentrated under reduced pressure to obtain a brown crystal. The crystal was stirred in ether and then filtered to obtain 5.1 g (64% of the theoretical yield) of 2-(chloromethyl)-4-hydroxy-6-methylpyrimidine as colorless plate-like crystals (m.p. 157-159 C.).

Reference： [1]Patent: US4326058,1982,A

23
[ 10300-69-3 ]
[ 920-37-6 ]
[ 79651-35-7 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In ethanol; ethyl acetate;	2-Chloroacrylonitrile (35 ml.) was added in portions over 15 minutes to a solution of <strong>[10300-69-3]chloroacetamidine hydrochloride</strong> (55 g.) and triethylamine (120 ml.) in EtOH (250 ml.) cooled to 10. The temperature was allowed to rise to 40 over 1 hour. The mixture was cooled and filtered and the resulting solution evaporated in vacuo. The residue was taken up in EtOAc (600 ml.) from which a tar precipitated. The solution was treated with decolourising carbon, filtered and evaporated to give 4-amino-2-chloromethylpyrimidine as a brown solid.
	With triethylamine; In ethanol; ethyl acetate;	To a solution of <strong>[10300-69-3]chloroacetamidine hydrochloride</strong> (11 g.) in EtOH (50 ml.) was added triethylamine (24 ml.) and 2-chloroacrylonitrile (6.8 ml.) and the mixture was heated under reflux for 10 minutes. The dark solution was evaporated to dryness in vacuo, the residue dissolved in EtOAc, the solution decolourised with carbon, filtered and the filtrate evaporated. Ether was added and the solution filtered to remove some insoluble material. Evaporation gave 4-amino-2-chloromethylpyrimidine (5 g.), m.p. 125-128.

Reference： [1]Patent: US4447441,1984,A
[2]Patent: US4451463,1984,A

Yield	Reaction Conditions	Operation in experiment
		Chloroacetamidine hydrochloride, m.p. 101C.

25
[ 919006-08-9 ]
[ 10300-69-3 ]
[ 919006-09-0 ]

Yield	Reaction Conditions	Operation in experiment
		5-(4-Bromophenyl)-2-(chloromethyl)-4-(2,4-dichlorophenyl)pyrimidine A mixture of 17.6 g of the compound from preparation 2.1 and 8.5 g of <strong>[10300-69-3]chloroacetamidine hydrochloride</strong> in 100 ml EtOH is stirred for 10 minutes at RT, then 12.5 ml of a 30% solution of MeONa in MeOH is added and it is stirred for 2 hours at RT. Then 8.5 g of <strong>[10300-69-3]chloroacetamidine hydrochloride</strong> is added, it is stirred for 10 minutes at RT, then 12.5 ml of a 30% solution of MeONa in MeOH is added and it is stirred overnight at RT. The reaction mixture is poured into 500 ml of water/ice mixture, extracted with ether, the organic phase is washed with saturated NaCl solution, dried over MgSO4 and the solvent is evaporated under vacuum. The residue is chromatographed on silica gel, eluting with heptane then with the gradient of heptane/AcOEt mixture from (99/1; v/v) to (80/20; v/v). 11.9 g of the expected compound is obtained.

Reference： [1]Patent: US2008/176867,2008,A1 .Location in patent: Page/Page column 8

26
[ 333-20-0 ]
[ 10300-69-3 ]
[ 112807-11-1 ]

Yield	Reaction Conditions	Operation in experiment
42%	With bromine; triethylamine; In methanol; at 0 - 20℃; for 3.08333h;	2-Chloroacetamidine hydrochloride (10.3 g, 80 mmol) was dissolved in anhydrous MeOH (300 niL) and then cooled to 0 0C. TEA (20.2 g, 200 mol) was added followed by bromine (11.5 g, 72 mmol, dropwise over 5 min at 0 0C). Potassium thiocyanate (8.15 g, 84 mmol) in MeOH (100 mL) was added dropwise over 1 h and the resultant mixture was stirred at 0 0C for 2 h. Reaction was maintained at ambient temperature for 1 h. Solid was removed by filtration and filtrate concentrated in vacuo. This syrupy residue was treated with EtOAc (300 mL) followed by filtration and purification by silica gel chromatography (PE : EA = 4 : 1 to 3 : 1) to afford Intermediate 67: 3-chloromethyl- [l,2,4]thiadiazol-5-ylamine as white solid (5 g, 42%). 1H-NMR (400 MHz, DMSO-d6) delta: 8.03 (s, 2H, -NH2), 4.51 (s, 2eta, -CH2Cl); LC-MS (m/z): 150.1 [M+eta]+.

Reference： [1]Patent: WO2009/15193,2009,A1 .Location in patent: Page/Page column 46-47

27
[ 110-91-8 ]
[ 10300-69-3 ]
[ 859825-50-6 ]

Yield	Reaction Conditions	Operation in experiment
		Example 13 (4-tert-Butyl-phenyl)- [7- (3-chloro-pyridin-2-yl)-2-morpholin-4-ylmethyl-5, 6,7, 8-tetrahydro- pyrido [3, 4-d] pyrimidin-4-yl]-amine A. 2-Morpholinoethane-1, 1-diamine [00251] Sodium hydride (2.4 g, 60 mmol, 60%) was added to the solution of morpholine (5.2 g, 60 mmol) in THF (40 mL, anhydrous) and stirred for 30 min at room temperature under nitrogen. Chloroacetamidine hydrochloride (2.58 g, 20mmol) was added to this solution in one portion and stirred at 50 C overnight. Solvent was removed under reduced pressure and the dark brown oily residue was directly used in the next step.

Reference： [1]Patent: WO2005/66171,2005,A1 .Location in patent: Page/Page column 73-74

28
[ 50388-51-7 ]
[ 10300-69-3 ]
[ 1256956-13-4 ]

Yield	Reaction Conditions	Operation in experiment
57%	With methanol; sodium methylate; at 20℃; for 3h;	To a solution of methyl 5,5-dimethyl-2-oxocyclohexanecarboxylate (6.0 g, 33 mmol) and <strong>[10300-69-3]2-chloroacetimidamide hydrochloride</strong> (4.6 g, 36 mmol) in methanol (30 mL) was added sodium methoxide (4.4 M in MeOH, 9.0 mL, 40 mmol). The reaction mixture was stirred at ambient temperature for three hours and then concentrated. The resulting residue was partitioned between ethyl acetate and aqueous sodoim bicarbonate. The organic layer was washed with brine, dried over magnesium sulfate and concentrated. Purification by silica gel chromatography provided 2-(chloromethyl)-6,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4- ol (4.2 g, 57% yield) as a white solid. MS (ES) for CHHI5CIN2O: 227 (MH+).
57%	With sodium methylate; at 20℃; for 3h;Inert atmosphere;	00216] To a solution of methyl 5,5-dimethyl-2-oxocyclohexanecarboxylate (6.0 g, 33 mmol) and <strong>[10300-69-3]2-chloroacetimidamide hydrochloride</strong> (4.6 g, 36 mmol) in methanol (30 mL) was added sodium methoxide (4.4 M in MeOH, 9.0 mL, 40 mmol). The reaction mixture was stirred at ambient temperature for three hours and then concentrated. The resulting residue was partitioned between ethyl acetate and aqueous sodoim bicarbonate. The organic layer was washed with brine, dried over magnesium sulfate and concentrated. Purification by silica gel chromatography provided 2-(chIoromethyI)-6,6-dimethyi-5,6,7,8- tetrahydroquinazolin-4-ol (4.2 g, 57% yield) as a white solid. MS (ES) for Cn Hi5ClN20: 227 (MH+).

Reference： [1]Patent: WO2010/135524,2010,A1 .Location in patent: Page/Page column 210
[2]Patent: WO2012/71501,2012,A1 .Location in patent: Page/Page column 78

29
[ 51756-10-6 ]
[ 10300-69-3 ]
[ 1379518-07-6 ]

Yield	Reaction Conditions	Operation in experiment
22%	With sodium methylate; In methanol; at 0 - 20℃;	A round bottom flask was charged with methyl 2-acetyl-3-methylbutanoate as obtained in step 1 (14.3 g, 72.4 mmol), methanol (30 mL), and <strong>[10300-69-3]2-<strong>[10300-69-3]chloroacetamidine hydrochloride</strong></strong> (12.8 g, 99.5 mmol). The mixture was cooled to 0C followed by addition of 25 wt sodium methoxide in methanol (48.8 mL, 181 mmol, 2.5 eq.). The reaction was warmed to rt, allowed to stir overnight, then filtered. The filter cake was rinsed with ethyl acetate and the organic solutions were combined, concentrated to a slurry, and the residue was purified by gradient silica gel chromatography (60:40 hexanes : ethyl acetate to 1 : 1 hexanes : ethyl acetate) to afford pure 2-(chloromethyl)-5-isopropyl-6-methylpyrimidin-4-ol as a yellow solid (3.17 g, 22 % yield). NMR (400 MHz, CDC13): 54.43 (s, 2H), 3.18- 3.00 (m, 1H), 2.34 (s, 3H), 1.33 (d, 6H); MS (EI) for C9H13N2OCl: 201.1 (MH*).

Reference： [1]Patent: WO2012/71511,2012,A1 .Location in patent: Page/Page column 119

30
[ 10300-69-3 ]
[ 1655-07-8 ]
2-(chloromethyl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
13%	With triethylamine; In methanol; at 20℃; for 60h;	Intermediate 51 : 2-(Chloromethyl)-5,6, 7,8-tetrahydroquinazolin-4(3H)-oneTo a solution of ethyl 2-cyclohexanone-carboxylate (5.5 g, 32 mmol) in methanol was added <strong>[10300-69-3]chloroacetamidine hydrochloride</strong> (4.2 g, 32 mmol) and triethylamine (14 mL, 97 mmol). The mixture was stirred at ambient temperature for 60 h. It was then concentrated under reduced pressure and purified via flash column chromatography (ethyl acetate:hexane, 10:90 to 100:0) to provide product (0.82 g, 13% yield). 1H NMR (400 MHz, CD3OD) delta 4.40 (s, 2 H), 2.61 (t, J=6.3 Hz, 2 H), 2.45 (t, J=6.3 Hz, 2 H), 1 .68 - 1 .87 (m, 4 H). MS m/z 199.2 (M+1 ), retention time = 0.94 min.

Reference： [1]Patent: WO2013/12723,2013,A1 .Location in patent: Page/Page column 59

31
[ 1522-22-1 ]
[ 10300-69-3 ]
[ 1459749-06-4 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid; In ethanol; at 20 - 85℃;Inert atmosphere;	[0701] Synthesis of 2-(chloromethyl)-4, 6-bis (trifluoromethyl)-l, 4, 5, 6- tetrahydropyrimidine-4, 6-diol: [0702] To a stirred solution of <strong>[10300-69-3]2-chloroacetimidamide hydrochloride</strong> (1 g, 10.75 mmol) in EtOH (50 mL) under argon atmosphere were added 1, 1, 1, 5, 5, 5- hexafluoropentane-2, 4-dione (2.23 g, 10.75 mmol), sulphuric acid (2 drops) at RT; heated to 85 C and stirred for 12 h. The reaction was monitored by TLC; after completion of the reaction, the volatiles were removed in vacuo. The residue was diluted with water (20 mL), basified with saturated sodium carbonate solution (10 mL) to pH~7 and extracted with EtOAc (2 x 30 mL). The combined organic extracts were dried over sodium sulfate, filtered and concentrated in vacuo to obtain the crude 2-(chloromethyl)-4, 6-bis (trifluoromethyl)-l, 4, 5, 6-tetrahydropyrimidine-4, 6-diol (790 mg) as an off-white solid. [0703] 1H-NMR (CDCls, 500 MHz): delta 5.06-5.04 (m, 1H), 4.20 (s, 2H), 2.60 (d, 1H), 2.18 (d, 1H); TLC: 50% EtOAc/ Hexanes (Rf. 0.4).

Reference： [1]Patent: WO2013/142269,2013,A1 .Location in patent: Paragraph 0701; 0702; 0703

32
[ 874-23-7 ]
[ 10300-69-3 ]
2-chloromethyl-5,6,7,8-tetrahydro-4-methylquinazoline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
58.9%	With potassium carbonate; In butan-1-ol; for 5h;Reflux;	2-acetylcyclohexanone (2.8 g, 20 mmol), potassium carbonate (4.1 g, 30 mmol) and <strong>[10300-69-3]chloroacetamidine hydrochloride</strong> (2.8 g, 22 mmol) were added to 30 mL of n-butanol and stirred under reflux for 5 hours. After the reaction was completed, the solvent was distilled off under reduced pressure. The residue was poured into 50 mL of water and extracted with ethyl acetate (30 mL × 3). The combined organic phase was washed once with 30 mL of saturated aqueous sodium chloride, dried over anhydrous sodium sulfate. The solvent was evaporated under reduced pressure to give a yellow solid which was purified by column chromatography to give a pale yellow liquid, 2.3 g, in 58.9% yield.
58.9%	With potassium carbonate; In butan-1-ol; for 5h;Reflux;	2-acetyl-cyclohexanone (2.8g, 20mmol), potassium carbonate (4.1g, 30mmol) and chloro-acetamidine hydrochloride (2.8g, 22mmol) was added to 30mL of n-butanol, stirred at reflux for 5 hours.The reaction was completed, the solvent was distilled off under reduced pressure, the residue was poured into 50mL water and extracted with ethyl acetate (30mL, extracted three times) and the combined organic phase was washed with 30mL saturated brine once, dried over anhydrous sodium sulfate, the solvent was distilled off under reduced pressure a yellow solid was purified by column chromatography (eluent: petroleum ether / ethyl acetate = 9: 1) to give a pale yellow liquid 2.3g, yield 58.9%.

Reference： [1]Patent: CN103848811,2016,B .Location in patent: Paragraph 0237;0238; 0239; 0240; 0241
[2]Patent: CN103709163,2016,B .Location in patent: Paragraph 0191-0194

33
[ 387-89-3 ]
[ 10300-69-3 ]
2-chloromethyl-5,6,7,8-tetrahydro-4-trifluoromethylquinazoline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70.8%	With potassium carbonate; In isopropyl alcohol; at 50℃; for 3h;	2-trifluoroacetylcyclohexanone (5.0 g, 26 mmol), potassium carbonate (4.6 g, 33 mmol) and <strong>[10300-69-3]chloroacetamidine hydrochloride</strong> (4.0 g, 31 mmol) were added to 30 mL of isopropanol and stirred at 50 C for 3 hours; After the reaction was completed, the solvent was distilled off under reduced pressure. The residue was poured into 100 mL of water and extracted with ethyl acetate (100 mL × 2). The combined organic phases were washed once with 100 mL of saturated brine, dried over anhydrous sodium sulfate and evaporated in vacuo to give yellow The solid was purified by column chromatography to give 4.6 g of a pale yellow solid in 70.8% yield.
70.8%	With potassium carbonate; In isopropyl alcohol; at 50℃; for 3h;	A mixture of 2-trifluoroacetyl-cyclohexanone (5.0g, 26mmol), potassium carbonate (4.6g, 33mmol) and chloro-acetamidine hydrochloride (4.0g, 31mmol) was added to 30mL of isopropanol, 50 stirred for 3 hours; the reaction was completed, the solvent was distilled off under reduced pressure, the residue was poured into 100mL water and extracted with ethyl acetate (100mL, was extracted 2 times) and the combined organic phase was washed with 100mL saturated brine once, dried over anhydrous sodium sulfate, the solvent was distilled off under reduced pressure a yellow solid was purified by column chromatography to give a pale yellow solid 4.6g, yield 70.8%.

Reference： [1]Patent: CN103848811,2016,B .Location in patent: Paragraph 0269; 0270; 0271; 0272; 0273
[2]Patent: CN103709163,2016,B .Location in patent: Paragraph 0277-0280

34
[ 1670-46-8 ]
[ 10300-69-3 ]
2-chloromethyl-6,7-dihydro-4-methyl-5H-cyclopenta[d]pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
20.5%	In butan-1-ol; at 120℃; for 5h;	2-Acetylcyclopentanone(5.0 g, 40 mmol),Potassium carbonate(6.98, 501111] 101)And <strong>[10300-69-3]chloroacetamidine hydrochloride</strong> (6.5,50 mmol) was added to 50 mL of n-butanol,Stir at 120 C for 5 hours;After completion of the reaction, the solvent was removed under reduced pressure and the residue was poured into 100 mL of water,Ethyl acetate extraction (50 mL, extraction 3 times),Combined with organic phase, saturated brine once,Dried over anhydrous sodium sulfate and the solvent was evaporated under reduced pressure to give a yellow solid,The residue was purified by column chromatography to give 1.5 g of a pale yellow liquid in a yield of 20.5%

Reference： [1]Patent: CN103709163,2016,B .Location in patent: Paragraph 0264-0267

35
[ 76240-19-2 ]
[ 10300-69-3 ]
ethyl 2-(chloromethyl)pyrimidine-4-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
69%	With potassium carbonate; In acetonitrile; at 70℃; for 2h;Reflux;	General procedure: K2CO3 (27.6 g. 0.180 mol) was added to a stirred solution of the corresponding b-alkoxyvinyl a-ketoester 1-3 (0.100 mol) in MeCN (300 mL) and the resulting mixture was heated to 70 C. Then, the corresponding NCN binucleophile 4-15 (0.130 mol, or 0.180 mol in the case of 4) was added in portions. The reaction mixture was refluxed for 2 h, then cooled to rt and evaporated in vacuo. The residue was diluted with H2O (200 mL) and extracted with t-BuOMe (2x100 mL) (in the case of 16{1,8}, 16{1,10} and 16{3,9-10}) or CH2Cl2 (2x100 mL) (in other cases). The organic phase was separated, washed with H2O (50 mL), dried over Na2SO4, filtered through silica gel and evaporated in vacuo. The products 16{3,13-15} contained the corresponding methyl esters 17{3,13-15} formed by trans-esterification upon the reaction with ethyl 4-methoxy-2-oxopent-3-enoate (3).

Reference： [1]Tetrahedron,2019,vol. 75,p. 3472 - 3478

36
ethyl 4-methoxy-2-oxo-3-pentenoate [ No CAS ]
[ 10300-69-3 ]
ethyl 2-(chloromethyl)-6-methylpyrimidine-4-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
67%	With potassium carbonate; In acetonitrile; at 70℃; for 2h;Reflux;	General procedure: K2CO3 (27.6 g. 0.180 mol) was added to a stirred solution of the corresponding b-alkoxyvinyl a-ketoester 1-3 (0.100 mol) in MeCN (300 mL) and the resulting mixture was heated to 70 C. Then, the corresponding NCN binucleophile 4-15 (0.130 mol, or 0.180 mol in the case of 4) was added in portions. The reaction mixture was refluxed for 2 h, then cooled to rt and evaporated in vacuo. The residue was diluted with H2O (200 mL) and extracted with t-BuOMe (2x100 mL) (in the case of 16{1,8}, 16{1,10} and 16{3,9-10}) or CH2Cl2 (2x100 mL) (in other cases). The organic phase was separated, washed with H2O (50 mL), dried over Na2SO4, filtered through silica gel and evaporated in vacuo. The products 16{3,13-15} contained the corresponding methyl esters 17{3,13-15} formed by trans-esterification upon the reaction with ethyl 4-methoxy-2-oxopent-3-enoate (3).

Reference： [1]Tetrahedron,2019,vol. 75,p. 3472 - 3478

37
methyl (±)-(3R,3aR,8bR)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-1-(tosyloxy)-3a,8b-dihydro-3H-cyclopenta[b]benzofuran-2-carboxylate [ No CAS ]
[ 10300-69-3 ]
methyl (±)-(3aR,4R,5S,5aR,10bR)-2-(chloromethyl)-3a-hydroxy-8,10-dimethoxy-5a-(4-methoxyphenyl)-5-phenyl-3a,4,5,5a-tetrahydro-1H-benzofuro[3',2':1,5]cyclopenta[1,2-d]imidazole-4-carboxylate [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 12891 - 12900

38
potassium (Z)-2-cyano-2-fluoroethenolate [ No CAS ]
[ 10300-69-3 ]
2-(chloromethyl)-5-fluoropyrimidine-4-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
90%	In methanol; at 20℃; for 24h;Inert atmosphere; Schlenk technique;	General procedure: The amidine hydrochloride (2.0 eq) and potassium-(Z)-2-cyano-2-fluoroethenolate (8) were suspended in dry methanol (15 mL) under argon atmosphere. The reaction mixture was stirred for 16 h at room temperature, all volatiles were removed in vacuo and the residue was taken up in water and ethyl acetate. The aqueous phase was extracted three times with ethyl acetate, washed with brine, dried over sodium sulfate and the solvent was removed in vacuo. The crude product was purified by column chromatography (cHex/EtOAc, Isolera Flash Purification System, gradient from 0 to 100% EtOAc).

Reference： [1]Beilstein Journal of Organic Chemistry,2020,vol. 16,p. 445 - 450

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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. 10300-69-3 ] {[proInfo.proName]}

Quality Control of [ 10300-69-3 ]

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[ 10300-69-3 ] Synthesis Path-Upstream 1~1

[ 10300-69-3 ] Synthesis Path-Downstream 1~38

Related Functional Groups of [ 10300-69-3 ]

Aliphatic Chain Hydrocarbons

Chlorides

Amidines

Amines

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[ 10300-69-3 ]