105763-77-7|2,4-Dichloro-6-methoxyquinazoline| Ambeed

Structure of 105763-77-7

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Quality Control of [ 105763-77-7 ] Purity: 97% SDS Specification

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Product Details of [ 105763-77-7 ]

CAS No. :	105763-77-7
Formula :	C₉H₆Cl₂N₂O
M.W :	229.06
SMILES Code :	COC1=CC2=C(Cl)N=C(Cl)N=C2C=C1
MDL No. :	MFCD09954880
InChI Key :	WEAMQTSRMCCGSJ-UHFFFAOYSA-N
Pubchem ID :	9991397

Safety of [ 105763-77-7 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H332-H335
Precautionary Statements:	P261-P280-P305+P351+P338

Computational Chemistry of [ 105763-77-7 ] Show Less

Physicochemical Properties

Num. heavy atoms	14
Num. arom. heavy atoms	10
Fraction Csp3	0.11
Num. rotatable bonds	1
Num. H-bond acceptors	3.0
Num. H-bond donors	0.0
Molar Refractivity	56.05
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	35.01 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.58
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	3.43
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.95
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	2.11
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	3.17
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.85

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.88
Solubility	0.0299 mg/ml ; 0.000131 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-3.85
Solubility	0.0327 mg/ml ; 0.000143 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-4.7
Solubility	0.00462 mg/ml ; 0.0000202 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	Yes
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.26 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.64

Application In Synthesis of [ 105763-77-7 ]

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

Downstream synthetic route of [ 105763-77-7 ]

[ 105763-77-7 ] Synthesis Path-Downstream 1~35

1
[ 105763-77-7 ]
[ 100-36-7 ]
[ 858235-33-3 ]

References: [1]Journal of the Chemical Society,1948,p. 1759,1765.

2
[ 32618-84-1 ]
[ 105763-77-7 ]

Yield	Reaction Conditions	Operation in experiment
98%	With N,N-dimethyl-aniline; trichlorophosphate; at 120℃; for 2h;	Method F1: 2,4-Dichloro-6-methoxyquinazoline (x-a) To a mixture of 6-methoxyquinazoline-2,4(1H, 3H)-dione (9.63 g, 50.2 mmol) in POCl3 (150 mL) was added N,N-dimethylaniline (0.5 mL). The resulting mixture was stirred at 120 C. for 2 h. After the reaction was completed, POCl3 was removed in vacuo, and the residue was added to ice-water slowly. The pH was adjusted to ?7 by slowly adding NaHCO3 (sat.) at 0 C., then a precipitate formed. The solid was collected and dried in vacuo to give 11.2 g of 2,4-dichloro-6-methoxyquinazoline in a 98% yield as a brown solid. LCMS m/z=229.1, 231.0 (M+1) (Method B) (retention time=1.87 min). 1H-NMR (400 MHz, DMSO-d6): delta 7.89 (d, J=9.2 Hz, 1H), 7.71 (dd, J=8.8, 2.4 Hz, 1H), 7.38 (d, J=1.6 Hz, 1H), 3.91 (s, 3H).
98%	With trichlorophosphate; In N,N-dimethyl-aniline; at 120℃; for 12h;	To a mixture of 6-methoxyquinazoline-2,4 (1H, 3H) -dione (9.63 g, 50.2 mmol) in POCl 3 (150 mL)N, N-dimethylaniline (0.5 mL) was added.The resulting mixture was stirred at 120 C. for 2 hours.After the reaction was complete, the POCl 3 was removed in vacuo and the residue was slowly added to ice water.When the pH was adjusted to about 7 by the slow addition of saturated NaHCO 3 at 0 C., a precipitate formed.The solid was collected and dried under vacuum to afford 11.2 g of 2,4-dichloro-6-methoxyquinazoline as a brown solid (98% yield).
82%	With trichlorophosphate;N,N-dimethyl-aniline; for 5h;Reflux;	A suspension of 6-methoxy-1H-quinazoline-2,4-dione (0.85 g, 4.42 mmol) and N,N-dimethylaniline (1.66 mL, 2.6 mmol) in phosphoryl chloride (6 mL, 65.5 mmol) was heated under reflux for 5 h. The reaction mixture was cooled and poured into a beaker with ice, the precipitate was filtered off, washed with water and dried under vacuum to provide 0.82 g (82% yield). 1H NMR (DMSO-d6) delta 8.01 (d, 1H), 7.03-7.80 (dd, 1H), 7.5 (d, 1H), 4.0 (s, 3H).

74%		General procedure: A mixture of quinazoline-2,4(1H,3H)-dione 4a (0.48 g, 2.96 mmol) in POCl3 (3.31 mL,35.52 mmol) was stirred at room temperature for 30 min. AfterN,N-diethylaniline (0.167 mL, 0.86 mmol) was added drop-wise,the reaction mixture was heated to reflux for 14 h. After cooling to rt, remained POCl3 was removed under reduced pressure. Thereaction residue was extracted three times with CH2Cl2 (30 mL),dried over MgSO4, concentrated under reduced pressure, and purifiedby column chromatography (EtOAc/n-Hex = 1:9) on silica gelto get the title product 5a in 87% yield (513 mg).
74%	With N-ethyl-N,N-diisopropylamine; trichlorophosphate; at 125℃; for 3h;	A mixture of 6-methoxyquinazoline-2,4(lH,3H)-dione (1 g, 5.2 mmol) and DIPEA (1.34 g, 10.4 mmol) POCI3 (10 mL) was stirred at 125 C for 3 h. The reaction mixture was cooled to RT, added dropwise to water (100 mL) and extracted with DCM (100 mL*2). The organic layers were dried over Na2S04, filtered and concentrated to afford 2,4-dichloro-6-methoxyquinazoline (880 mg, 74%) as a yellow solid. MS Calcd.: 228 MS Found: 229 ([M+H]+).
69%	With trichlorophosphate; for 16h;Reflux;	A solution of 6-methoxyquinazoline- 2,4(lH,3H)-dione (5 g, 26.0 mmol) in trichloro phosphorus oxide (30 mL) was refluxed for 16 hours. After cooling down to ambient temperature, the resulting solution was concentrated under reduced pressure and the residue was purified by silica gel column chromatography, eluted with 1-2% methanol in dichloromethane to afford 2,4-dichloro-6-methoxyquinazoline as a yellow solid: MS (ESI, m/z): 229 A [M + 1]+; 1H MR (300 MHz, CDC13) delta 7.90 (d, J= 9.3 Hz, 1H), 7.61 (dd, J= 2.7 Hz, 6.6 Hz, 1H), 7.41 (d, J= 2.7 Hz, 1H), 4.00 (s, 3H).
28%	With N,N-diethylaniline; trichlorophosphate; for 6h;Reflux;	To a solution of 6-methoxyquinazoline-2,4(lH,3H)-dione (5.10 g, 26.6 mmol) in POCI3 (30 mL) was added N,N-diethylaniline (2.4 mL, 15.0 mmol). The mixture was refluxed for 6 hours. The excess POCI3 was removed under reduced pressure and the residue was dissolved in EtOAc (100 mL), the organic layer was washed with sat.NaHCC>3 (30 mL), dried over Na2S04, filtered and concentrated to give the crude product which was purified by silica gel column (PE / EtOAc=20 / 1) to give the product (1.70 g, yield 28%).
3.6 g	With dimethyl amine; trichlorophosphate; at 110℃;	<Step 2> 2,4-dichloro-6-methoxyquinazoline N,N-dimethylamine (6.3 mL, 50 mmol) was added into a mixed solution of 6-methoxyquinazolin-2,4(1H,3H)-dione (4.8 g, 25.0 mmol) prepared in Step 1 in phosphorus oxychloride (50 mL), and then they were stirred at 110 C. overnight. After cooling to room temperature, the reaction mixture was added into ice water and then basified to pH 9 with sodium hydroxide. The aqueous layer was extracted with ethyl acetate, and the organic layer was dried on anhydrous sodium sulfate and concentrated under reduced pressure. The resulting residue was purified with silica gel column chromatography (n-hexane/ethyl acetate=5/1) to give the titled compound (3.6 g) as a yellow solid.

References: [1]Patent: US2015/307477,2015,A1 .Location in patent: Paragraph 1497.
[2]Patent: JP6121658,2017,B2 .Location in patent: Paragraph 1096; 1099.
[3]Patent: US2010/68197,2010,A1 .Location in patent: Page/Page column 17.
[4]Bioorganic and Medicinal Chemistry,2003,vol. 11,p. 2439 - 2444.
[5]Bioorganic and Medicinal Chemistry,2015,vol. 23,p. 7717 - 7727.
[6]Patent: WO2019/213403,2019,A1 .Location in patent: Paragraph 00257.
[7]Patent: WO2015/188368,2015,A1 .Location in patent: Page/Page column 89.
[8]Journal of Medicinal Chemistry,1995,vol. 38,p. 3547 - 3557.
[9]Patent: WO2012/83165,2012,A1 .Location in patent: Page/Page column 96.
[10]Journal of the Chemical Society,1948,p. 1759,1765.
[11]Journal of Medicinal Chemistry,1995,vol. 38,p. 2763 - 2773.
[12]Journal of Medicinal Chemistry,2007,vol. 50,p. 2297 - 2300.
[13]Journal of Medicinal Chemistry,2014,vol. 57,p. 5141 - 5156.
[14]Chemical and Pharmaceutical Bulletin,2015,vol. 63,p. 75 - 80.
[15]Patent: US2016/90374,2016,A1 .Location in patent: Paragraph 0122.
[16]Journal of Heterocyclic Chemistry,2017,vol. 54,p. 2755 - 2766.

3
[ 105763-77-7 ]
2-chloro-3,4-dihydro-6-methoxyquinazoline [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1987,vol. 30,p. 295 - 303.

4
[ 105763-77-7 ]
[ 100-61-8 ]
[ 124309-84-8 ]

References: [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 2763 - 2773.

5
[ 105763-77-7 ]
[ 100-46-9 ]
4-(benzylamino)-2-chloro-6-methoxyquinazoline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
93%	With sodium acetate; In tetrahydrofuran; water; at 65℃;	One equivalent of the crude 2,4-dichloroquinazoline, 1.1 equivalents of sodium acetate, and 1.1 equivalents were combined in a round bottom flask and mixed with a three to one solution of tetrahydrofuran and water to afford a 0.1 M solution. The reaction was heated to 65 C. and monitored until no starting material was seen by TLC or LC-MS. The reaction was diluted with ethyl acetate and the organic layer separated. This organic layer was washed three times with equal amounts of water and then dried over sodium sulfate. The crude 4-amino-substituted-2-chloroquinazoline was then purified by column chromatography using hexane and ethyl acetate.

References: [1]Antimicrobial Agents and Chemotherapy,2017,vol. 61.
[2]Patent: US10323007,2019,B1 .Location in patent: Page/Page column 47; 51-52.
[3]Journal of Medicinal Chemistry,1995,vol. 38,p. 3547 - 3557.

6
[ 105763-77-7 ]
[ 617-89-0 ]
2-chloro-N4-(furan-2-ylmethyl)-6-methoxyquinazolin-4-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
68%	With triethylamine; In tetrahydrofuran; for 0.5h;Reflux;	General procedure: To a mixture of 2,4-dichloro-quinazoline 5a (0.459 g,2.31 mmol) in THF (7.7 mL), trimethylamine (Et3N) (0.39 mL,2.77 mmol) and furfuryl amine (0.24 mL, 2.77 mmol) was addeddrop-wise. The reaction was heated to reflux for 30 min. After coolingto rt, the reaction residue was extracted three times with CH2-Cl2 (30 mL), dried over MgSO4, concentrated under reducedpressure, and purified by column chromatography (EtOAc/n-Hex = 2:5) on silica gel to get the title product 6a in 92% yield(552 mg).

References: [1]Bioorganic and Medicinal Chemistry,2015,vol. 23,p. 7717 - 7727.
[2]Journal of Medicinal Chemistry,1995,vol. 38,p. 3547 - 3557.
[3]Journal of Medicinal Chemistry,2014,vol. 57,p. 5141 - 5156.

7
[ 105763-77-7 ]
[ 20197-97-1 ]

References: [1]Bioorganic and Medicinal Chemistry,2003,vol. 11,p. 2439 - 2444.
[2]Journal of Medicinal Chemistry,2007,vol. 50,p. 2297 - 2300.

8
[ 105763-77-7 ]
[ 769158-53-4 ]

References: [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 2297 - 2300.

9
[ 105763-77-7 ]
C₂₂H₂₃N₅O₂ [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 2297 - 2300.

10
[ 6705-03-9 ]
[ 105763-77-7 ]

References: [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 2297 - 2300.
[2]Journal of Medicinal Chemistry,1995,vol. 38,p. 2763 - 2773.
[3]Journal of the Chemical Society,1948,p. 1759,1765.
[4]Patent: WO2012/83165,2012,A1 .
[5]Journal of Medicinal Chemistry,2014,vol. 57,p. 5141 - 5156.
[6]Chemical and Pharmaceutical Bulletin,2015,vol. 63,p. 75 - 80.
[7]Journal of Medicinal Chemistry,2015,vol. 58,p. 1452 - 1465.
[8]Bioorganic and Medicinal Chemistry,2015,vol. 23,p. 7717 - 7727.
[9]Patent: US2015/307477,2015,A1 .
[10]Patent: WO2015/188368,2015,A1 .
[11]Patent: US2016/90374,2016,A1 .
[12]Patent: JP6121658,2017,B2 .
[13]Patent: EP322133,1989,A1 .
[14]Patent: WO2019/213403,2019,A1 .
[15]ACS Infectious Diseases,2019.

11
[ 105763-77-7 ]
6-methoxy-2-piperazin-1-yl-3H-quinazolin-4-one hydrochloride [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2003,vol. 11,p. 2439 - 2444.

12
[ 105763-77-7 ]
6-(2-Dimethylamino-ethoxy)-N²-(4-fluoro-2-methyl-phenyl)-N⁴-methyl-N⁴-phenyl-quinazoline-2,4-diamine [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 2763 - 2773.

13
[ 105763-77-7 ]
6-(3-Dimethylamino-propoxy)-N²-(4-fluoro-2-methyl-phenyl)-N⁴-methyl-N⁴-phenyl-quinazoline-2,4-diamine [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 2763 - 2773.

14
[ 105763-77-7 ]
N²-(4-Fluoro-2-methyl-phenyl)-N⁴-methyl-6-(3-morpholin-4-yl-propoxy)-N⁴-phenyl-quinazoline-2,4-diamine [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 2763 - 2773.

15
[ 105763-77-7 ]
6-Methoxy-N⁴-methyl-N⁴-phenyl-N²-o-tolyl-quinazoline-2,4-diamine; hydrochloride [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 2763 - 2773.

16
[ 105763-77-7 ]
2-(4-Fluoro-2-methyl-phenylamino)-4-(methyl-phenyl-amino)-quinazolin-6-ol; hydrochloride [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 2763 - 2773.

17
[ 105763-77-7 ]
N²-(4-Fluoro-2-methyl-phenyl)-6-methoxy-N⁴-methyl-N⁴-phenyl-quinazoline-2,4-diamine; hydrochloride [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 2763 - 2773.

18
[ 105763-77-7 ]
[ 760147-62-4 ]

References: [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 3547 - 3557.

19
[ 105763-77-7 ]
Furan-2-ylmethyl-(2-imidazol-1-yl-6-methoxy-quinazolin-4-yl)-amine [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 3547 - 3557.

20
[ 105763-77-7 ]
(2-Chloro-6-methoxy-4H-quinazolin-3-yl)-acetic acid ethyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1987,vol. 30,p. 295 - 303.

21
[ 105763-77-7 ]
[ 61835-03-8 ]

References: [1]Journal of Medicinal Chemistry,1987,vol. 30,p. 295 - 303.

22
[ 105763-77-7 ]
N²-(4-chloro-phenyl)-N⁴-(2-diethylamino-ethyl)-6-methoxy-quinazoline-2,4-diyldiamine [ No CAS ]

References: [1]Journal of the Chemical Society,1948,p. 1759,1765.

23
5-methoxy-2-ureido-benzoic acid [ No CAS ]
[ 105763-77-7 ]

References: [1]Journal of the Chemical Society,1948,p. 1759,1765.

Yield	Reaction Conditions	Operation in experiment
81%	With phosphorus pentachloride; trichlorophosphate; for 9h;Reflux;	General procedure: Phosphorus pentachloride (12.5 g, 60.0 mmol) and phosphorus oxychloride (46.00 mL, 502.50 mmol) were sequentially added to a 250 mL of a single jar, and6-fluoroquinazolin-2, 4- (1H, 3H) -dione(3.60 g, 20.00 mmol) was slowly added under stirring. The reaction mixture was gradually warmed to reflux and reacted. After the reaction of 9 h, the reaction mixture was cooled, the solvent was removed in vacuo, and the residue was slowly poured into a mixture of ice and water (400 mL) . After being stirred for 0.5 h, the resulting mixture was extracted with dichloromethane (250 mL x 3) . The combined organic layers were concentrated. The residue was purified by silica gel column chromatography eluted with (petroleum ether/ethyl acetate (v/v) 30/1) to give the title compound (as a white solid, 3.74 g, 86) .
81.2%	With phosphorus pentachloride; trichlorophosphate; for 9h;Reflux;	General procedure: Step 2) Synthesis of 2, 4-dichloro-6-fluoroquinazoline To phosphorus oxychloride (46.0 mL, 502.5 mmol) was added phosphorous pentachloride (12.5 g, 60.0 mmol) , then 6-fluoroquinazoline-2, 4 (1H, 3H) -dione (3.6 g, 20.0 mmol) was added slowly with stirring. The reaction mixture was heated to reflux and stirred for 9 hours, and then cooled and the solvent was removed in vacuo. To an ice water mixture (400 mL) was added the residue, the mixture was stirred for 0.5 hour and extracted with DCM (250 mL ? 3) . The combined DCM layers were dried over sodium sulfate, filtered, and the filtrate was concentrated in vacuo, the residue was purified by silica gel chromatography (PE/EtOAc (v/v) =30/1) to give the title compound as a white solid (3.735 g, 86.0 %) .MS (ESI, pos. ion) m/z: 216.9 [M+H] +; and1H NMR (CDCl3, 400 MHz) ? (ppm) : 8.03 (dd, J = 9.2 Hz, 4.9 Hz, 1H) , 7.86 (dd, J = 8.1 Hz, 2.7 Hz, 1H) , 7.79-7.73 (m, 1H) .
81.2%	With phosphorus pentachloride; trichlorophosphate; for 9h;Reflux;	General procedure: Phosphorus pentachloride (12.5g, 60.0mmol), phosphorous oxychloride (46.0mL, 502.5mmol) were added to a 250mL one-neck flask, was slowly added with stirring 6-fluoro-quinazoline -2,4 (1H, 3H) - dione (3.6g, 20.0mmol), the reaction was gradually warmed to reflux, the reaction is stopped after 9 hours, cooled, solvent was distilled off under reduced pressure, the residue was slowly poured into 400mL ice-water mixture. after stirring for 0.5 hours, extracted with dichloromethane (250mL × 3), combined dichloromethane layer was separated and purified directly by column chromatography on silica gel (petroleum ether / ethyl acetate (v / v) = 30/1) to give the title compound (white solid, 3.735g , 86.0%).

59%		General procedure: Using a procedure analogous to that reported by Zhong et al. (Heterocycles 2012, 85, 1417- 1426), a magnetically stirred solution of triphenylphosphine oxide (170 mg, 0.6 mmol) in chlorobenzene (5 mL) at 0 C was treated with triethylamine (400 pL). The solution was then treated dropwise with a solution of triphosgene (630 mg, 2.1 mmol) in chlorobenzene (6 mL) and stirring was continued at rt for 0.5 h. The mixture was then treated with 2-aminobenzonitrile (354 mg, 3 mmol) in one portion and heated at 120 C for 5 hr. The mixture was cooled and stirred for 18 h at rt then water was added and the mixture extracted with EtOAc (3 x 15 mL). The combined organic layers were dried (Na2S04) and concentrated in vacuo to afford a yellow solid which was subjected to flash column chromatography [silica, 1 : 10 v/v EtOAc/Pet spirit elution] to give, after concentration of the appropriate fractions the title compound (268 mg, 45%) as a white solid. Spectral data were consistent with those reported by Zhong et al (2012). 1H NMR (CDCI3, 400 MHz) delta 8.27 (d, J = 8.4 Hz, 1 H), 8.04 - 7.97 (m, 2H), 7.79 - 7.71 (m , 1 H); vmax 1670, 1668, 1616, 1434, 1404, 1290, 1 140, 753, 683 cm"1.
	With trichlorophosphate; In N,N-dimethyl-aniline; for 3h;Reflux;	General procedure: 2,4-Dihydroxy-6-chloroquinazoline (M1) (16.0 g, 0.081 mol) was added to the reaction flask.Add phosphorus oxychloride (47 ml, 0.515 mol),N,N-dimethylaniline (31 ml, 0.243 mol) was added dropwise with stirring at room temperature for 3 hours under reflux.Stop heating,Pour into 500ml of ice water.Precipitating a brownish black solid,Filtering,dry,Column chromatography (petroleum ether - ethyl acetate) to give a pale yellow solid 8.74g, yield 46.2%.
		in place of 1-(3,4-dimethoxyphenyl)-3-phenoxycarbonylurea, there is produced, respectively: ... (h) 2,4-dichloro-6,7-dimethylquinazoline, (i) 2,4-dichloro-6,7,8-trimethylquinazoline, (j) 2,4-dichloro-8- methoxyquinazoline, (k) 2,4-dichloro-7-methoxyquinazoline, (l) 2,4-dichloro-6-methoxyquinazoline, (m) 2,4-dichloro-7-n-butoxyquinazoline, (n) 2,4-dichloro-6-isopropoxyquinazoline, (o) 2,4-dichloro-6,8-dimethoxyquinazoline, ...

25
[ 105763-77-7 ]
[ 364385-54-6 ]
[ 364386-47-0 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In dichloromethane; water;	Step 1 (1R,2S)-N-tert-Butoxycarbonyl-2-(2-chloro-6-methoxyquinazolin-4-yl)aminocyclohexylamine A solution of 710 mg of <strong>[105763-77-7]2,4-dichloro-6-methoxyquinazoline</strong> in 20 mL of methylene chloride was combined with 471 mg of triethylamine and 750 mg of (1S,2R)-2-tert-butoxycarbonylaminocyclohexylamine, and stirred at room temperature for 48 hours. After concentrating, the mixture was combined with water, extracted with methylene chloride, and dried. After solvent was distilled off, the residue was purified by column chromatography on silica gel (chloroform:methanol 20:1) to obtain 1.20 g of the desirable compound.

References: [1]Patent: US2003/119855,2003,A1 .

26
[ 105763-77-7 ]
[ 7087-68-5 ]
2-chloro-6-methoxy-4-phenylamino-quinazoline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With aniline;	a) 2-Chloro-6-methoxy-4-phenylamino-quinazoline In a procedure analogous to that of Example 1a <strong>[105763-77-7]2,4-dichloro-6-methoxy-quinazoline</strong> (1.53 g) (prepared as described in J. Chem. Soc. 1948, 1759), aniline (0.8 g) (0.184 g) and N,N-diisopropyl-ethylamine (1.72 g) are reacted together to give 2-chloro-6-methoxy-4-phenylamino-quinazoline as light yellow crystals melting at 177-179 C., Rf (A2) 0.59.

References: [1]Patent: US5968819,1999,A .

27
[ 105763-77-7 ]
2,4,6-trimethoxyquinazoline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In methanol; water;	EXAMPLE 86 2,4,6-Trimethoxyquinazoline STR120 5.0 g(0.022 mol) of <strong>[105763-77-7]2.4-dichloro-6-methoxyquinazoline</strong> was suspended in 150 ml of methanol, followed by the gradual addition of 3.5 g of sodium hydride. The obtained mixture was heated under reflux. After several hours, the reaction mixture was concentrate under a reduced pressure, followed by the addition of water. The crystalline precipitate thus formed was recovered by filtration, washed with water and air-dried to give 4.8 g of the title compounds as a crude yellow crystal. m.p.; 143~144; Mass; 221 (M+1)+; NMR delta (CDCl3); 3.90 (3H, s), 4.08 (3H, s), 4.18 (3H, s), 7.36 (1H, d, J=2.8 Hz), 7.39 (1H, dd, J=8.8 Hz, 2.8 Hz), 7.67 (1H, d, J=2.8 Hz).
	In methanol; water;	Example 88 2,4,6-Trimethoxyquinazoline STR149 5.0 g (0.022 mol) of <strong>[105763-77-7]2,4-dichloro-6-methoxyquinazoline</strong> was suspended in 150 ml of methanol, followed by the gradual addition of 3.5 g of sodium hydride. The obtained mixture was heated under reflux. After several hours, the reaction mixture was concentrate under a reduced pressure, followed by the addition of water. The crystalline precipitate thus formed was recovered by filtration, washed with water and air-dried to give 4.8 g of the title compound as a crude yellow crystal. m.p.; 143~144 Mass; 221 (M+1)+ NMR delta (CDCl3); 3.90 (3H, s), 4.08 (3H, s), 4.18 (3H, s), 7.36 (1H, d, J=2.8Hz), 7.39 (1H, dd, J=8.8Hz, 2.8Hz), 7.67 (1H, d, J=2.8Hz)

References: [1]Patent: US6046206,2000,A .
[2]Patent: US5576322,1996,A .

28
6-methoxy-quinazoline-2,4-diol [ No CAS ]
[ 105763-77-7 ]

Yield	Reaction Conditions	Operation in experiment
	With 2,3-Dimethylaniline; trichlorophosphate;	B. 2,4-Dichloro-6-methoxyquinazoline 2,4-Dihydroxy-6-methoxyquinazoline (37 g, 0.19M), phosphoryl chloride (95 ml) and dimethylaniline (40 ml) were heated under reflux for 3 hours. After cooling the reaction mixture was poured onto ice and the precipitated solid was filtered off, washed with water and air dried. The product was used immediately in the next stage.
	With N,N-dimethyl-aniline; trichlorophosphate; for 4h;Reflux;	Intermediate 50; 2,4-Dichloro-6-methoxyquinazoline 103496-1PA solution of 6-methoxyquinazoline-2,4-diol (Intermediate 51, 1.91 g, 9.94 mmol) and N,N- dimethylaniline (1.260 ml, 9.94 mmol) in POCl3 (13.90 ml, 149.09 mmol) was heated at reflux for 4 hours. The reaction mixture was cooled to rt and concentrated under reduced pressure to give the title product. The title product was used in the subsequent step without any further purification. LCMS: 230 [M+H]+.
	With 2,3-Dimethylaniline; trichlorophosphate;	B. 2,4-Dichloro-6-methoxyquinazoline 2,4-Dihydroxy-6-methoxyquinazoline (37 g, 0.19 M), phosphoryl chloride (95 ml) and dimethylaniline (40 ml) were heated under reflux for 3 hours. After cooling the reaction mixture was poured onto ice and the precipitated solid was filtered off, washed with water and air dried. The product was used immediately in the next stage.

References: [1]Patent: US5064833,1991,A .
[2]Bioorganic and Medicinal Chemistry,2008,vol. 16,p. 7021 - 7032.
[3]Patent: WO2010/38060,2010,A1 .Location in patent: Page/Page column 92-94.
[4]Journal of Medicinal Chemistry,2014,vol. 57,p. 144 - 158.
[5]Journal of Medicinal Chemistry,2015,vol. 58,p. 1452 - 1465.
[6]Patent: EP322133,1989,A1 .
[7]ACS Infectious Diseases,2019.

29
[ 61948-86-5 ]
[ 105763-77-7 ]

Yield	Reaction Conditions	Operation in experiment
8.0 g (92%)	In ice-water; toluene; trichlorophosphate;	b) 7.3 g (0.038 mol) of 5-methoxy-1,2,3,4-tetrahydroquinazoline-2,4-dione were suspended in 52 ml (0.57 mol) of phosphorus oxychloride and heated to 105 C. for 18 hrs. The mixture was left to cool to room temperature, treated with toluene, cautiously poured on to ice-water and filtered over Dicalite. The aqueous phase was extracted with ethyl acetate, the organic phases were combined and concentrated and the residue was chromatographed over silica gel with dichloromethane as the eluent. Yield: 8.0 g (92%) of 2,4-dichloro-6-methoxy-quinazoline as yellowish crystals; m.p. 175-177 C.

References: [1]Patent: US5688803,1997,A .

30
[ 105763-77-7 ]
ethyl 2-hydroxy-6-methoxy-quinazolin-4-yl-carbazate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
3.0 g (31%)	In methanol; ice-water; dimethyl sulfoxide;	c) 4.8 g (0.046 mol) of ethyl carbazate were added to a solution of 8.0 g (0.035 mol) of <strong>[105763-77-7]2,4-dichloro-6-methoxy-quinazoline</strong> in 320 ml of dimethyl sulphoxide. The reaction mixture was stirred at 70 C. for 2 hrs. and then poured on to ice-water. The precipitate was filtered off under suction, washed with water and suspended in 50 ml of methanol. The suspension was suction filtered, rinsed with a small amount of methanol and dried in a vacuum. Yield: 3.0 g (31%) of ethyl 2-hydroxy-6-methoxy-quinazolin-4-yl-carbazate as white crystals; m.p. >350 C. MS: me/e (% base peak)=278 (C12 H14 N4 O4+, 7.5), 232 (100), 217 (19), 205 (7.5), 191 (9), 176 (30), 148 (22), 133 (26), 45 (25), 31 (43), 29(38).

References: [1]Patent: US5688803,1997,A .

31
[ 105763-77-7 ]
[ 5452-35-7 ]
[ 864291-73-6 ]

References: [1]Bioorganic and Medicinal Chemistry,2008,vol. 16,p. 7021 - 7032.

32
[ 67-56-1 ]
[ 105763-77-7 ]
[ 124-41-4 ]
[ 952434-89-8 ]

Yield	Reaction Conditions	Operation in experiment
	at 20℃; for 6h;	Reference Example 7: Synthesis of 2-chloro-4,6-dimethoxyquinazoline A solution of <strong>[105763-77-7]2,4-dichloro-6-methoxyquinazoline</strong> (0.33 g) in methanol (5 mL) was added sodium methoxide (0.086 g), and the mixture was stirred at room temperature for 6 h. Water was added to the reaction mixture, and the aqueous layer was extracted with chloroform. The organic layer was concentrated under reduced pressure, and the residue was purified by silica gel column chromatography (silica gel, chloroform/methanol = 50:1) to obtain 2-chloro-4,6-dimethoxyquinazoline (0.20 g). LC/MS: ESI+ (m/z) 225 (M++1)

References: [1]Patent: EP2003131,2008,A1 .Location in patent: Page/Page column 60-61.

33
[ 105763-77-7 ]
[ 676-58-4 ]
[ 952434-87-6 ]

Yield	Reaction Conditions	Operation in experiment
		Reference Example 6: Synthesis of 2-chloro-6-methoxy-4-methylquinazoline To a mixed solution of <strong>[105763-77-7]2,4-dichloro-6-methoxyquinazoline</strong> (CAS.105763-77-7) (0.15 g), iron (III) acetyl acetonate (0.023 g), N-methyl-2-pyrrolidinone (0.4 mL), and THF(8 mL) was added a solution (0.22 mL) of 3 M methyl magnesium chloride in THF at room temperature, and the mixture was stirred for 12 h. The reaction mixture was added dropwise to a mixture of ice (30 g) and ammonium chloride (0.3 g), and then the aqueous layer was extracted with chloroform. The organic layer was concentrated under reduced pressure, and the residue was purified by silica gel column chromatography (silica gel, chloroform) and crystallized with diisopropyl ether to obtain 2-chloro-6-methoxy-4-methylquinazoline (0.08 g). LC/MS: ESI+ (m/z): 209 (M++1) 1H-NMR (300 MHz, CDCl3): delta7.93 (d, J=9.0 Hz, 1H), 7.36-7.42 (m, 2H), 3.97 (s, 3H), 2.69 (s, 3H)

References: [1]Patent: EP2003131,2008,A1 .Location in patent: Page/Page column 60.

34
[ 105763-77-7 ]
[ 5961-59-1 ]
[ 1216814-90-2 ]

Yield	Reaction Conditions	Operation in experiment
98%	With sodium acetate; In tetrahydrofuran; water; at 60 - 70℃; for 3h;	A mixture of <strong>[105763-77-7]2,4-dichloro-6-methoxy-quinazoline</strong> (0.5 g, 2.18 mmol), (4-methoxy-phenyl)-methyl-amine (0.35 g, 2.61 mmol) and sodium acetate (0.21 g, 2.61 mmol) in 8 mL of solvent (1:1 THF:water) was stirred at 60-70 C. for 3 h. The reaction mixture was concentrated and the resulting solid was dissolved in ethyl acetate and filtered through a pad of silica, washing with 40% ethyl acetate/hexane. The filtrate was concentrated under reduced pressure to give 0.7 g of the title compound (98% yield). 1H NMR (DMSO-d6) delta 7.6 (d, 1H), 7.36-7.31 (m, 3H), 7.08-7.05 (dd, 2H), 6.2 (d, 1H), 3.79 (s, 3H), 3.5 (s, 3H), 3.28 (s, 3H); LC-MS (ESI+; 330 ([M+H]+).

References: [1]Patent: US2010/68197,2010,A1 .Location in patent: Page/Page column 17.

35
[ 105763-77-7 ]
[ 79578-98-6 ]
[ 1220518-05-7 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In ethanol; acetonitrile; at 70℃;	Intermediate 49; 2-Chloro-6-methoxy-iV-( 1 -methyl- lH-imidazol-4-yl)quinazolin-4-amineA mixture of l-methyl-4-nitro-lH-imidazole (Intermediate 1, 1895 mg, 14.91 mmol) and Pd on charcoal (200 mg, 1.88 mmol) in ethanol (12.2 ml) was placed under H2 for 3 hours. After filtration through diatomaceous earth (Celite brand), the filtrate was added to a solution of 2,4- dichloro-6-methoxyquinazoline (Intermediate 50, 2277 mg, 9.94 mmol) in MeCN (12.2 ml) and DIPEA (8680 mul, 49.70 mmol) and the resulting mixture stirred at 70 0C overnight. The reaction mixture was diluted with water and extracted with DCM/MeOH (10%). The title product (710 mg) was collected after filtration as white fluffy solid. LCMS: 291 [M+H]+.

References: [1]Patent: WO2010/38060,2010,A1 .Location in patent: Page/Page column 92.

Historical Records

Technical Information

• Alkyl Halide Occurrence • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Nomenclature of Ethers • Preparation of Ethers • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Ethers • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling

Related Functional Groups of
[ 105763-77-7 ]

Chlorides

A136450 [27631-29-4]

2,4-Dichloro-6,7-dimethoxyquinazoline

Similarity: 0.98

A386428 [60771-18-8]

7-(Benzyloxy)-2,4-dichloro-6-methoxyquinazoline

Similarity: 0.93

A921504 [61948-59-2]

2,4-Dichloro-5-methoxyquinazoline

Similarity: 0.91

A510934 [155960-92-2]

4-Chloro-6-ethoxyquinazoline

Similarity: 0.90

A268967 [55496-52-1]

4-Chloro-7-methoxyquinazoline

Similarity: 0.89

Ethers

A136450 [27631-29-4]

2,4-Dichloro-6,7-dimethoxyquinazoline

Similarity: 0.98

A386428 [60771-18-8]

7-(Benzyloxy)-2,4-dichloro-6-methoxyquinazoline

Similarity: 0.93

A921504 [61948-59-2]

2,4-Dichloro-5-methoxyquinazoline

Similarity: 0.91

A510934 [155960-92-2]

4-Chloro-6-ethoxyquinazoline

Similarity: 0.90

A268967 [55496-52-1]

4-Chloro-7-methoxyquinazoline

Similarity: 0.89

Related Parent Nucleus of
[ 105763-77-7 ]

Quinazolines

A136450 [27631-29-4]

2,4-Dichloro-6,7-dimethoxyquinazoline

Similarity: 0.98

A386428 [60771-18-8]

7-(Benzyloxy)-2,4-dichloro-6-methoxyquinazoline

Similarity: 0.93

A921504 [61948-59-2]

2,4-Dichloro-5-methoxyquinazoline

Similarity: 0.91

A510934 [155960-92-2]

4-Chloro-6-ethoxyquinazoline

Similarity: 0.90

A268967 [55496-52-1]

4-Chloro-7-methoxyquinazoline

Similarity: 0.89

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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

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CAS No.: 105763-77-7

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