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Quality Control of [ 36822-11-4 ] Purity: 95% SDS Specification

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Product Details of [ 36822-11-4 ]

CAS No. :	36822-11-4
Formula :	C₁₀H₈N₂OS
M.W :	204.25
SMILES Code :	OC1=NC(S)=NC(C2=CC=CC=C2)=C1
MDL No. :	MFCD00059166
InChI Key :	XEKNACRTWJHOCE-UHFFFAOYSA-N
Pubchem ID :	697057

Safety of [ 36822-11-4 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H312-H332
Precautionary Statements:	P280

Computational Chemistry of [ 36822-11-4 ] Show Less

Physicochemical Properties

Num. heavy atoms	14
Num. arom. heavy atoms	12
Fraction Csp3	0.0
Num. rotatable bonds	1
Num. H-bond acceptors	3.0
Num. H-bond donors	1.0
Molar Refractivity	56.74
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	84.81 ?2

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.06
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	2.33
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.14
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.	1.38
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	2.25
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.03

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.14
Solubility	0.147 mg/ml ; 0.00072 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.	-3.75
Solubility	0.0363 mg/ml ; 0.000178 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	-3.71
Solubility	0.0397 mg/ml ; 0.000195 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	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	No
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	No
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.	-5.89 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	1.0 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)	1.82

Application In Synthesis of [ 36822-11-4 ]

* 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 [ 36822-11-4 ]

[ 36822-11-4 ] Synthesis Path-Downstream 1~33

1
[ 36822-11-4 ]
[ 67-66-3 ]
[ 67-64-1 ]
α-(6-oxo-4-phenyl-1,6-dihydro-pyrimidin-2-ylmercapto)-isobutyric acid [ No CAS ]

References: [1]Farmaco, Edizione Scientifica,1954,vol. 9,p. 160,164.

2
[ 36822-11-4 ]
[ 74-88-4 ]
[ 56035-29-1 ]

References: [1]Zhurnal Obshchei Khimii,1951,vol. 21,p. 760,762;engl.Ausg.S.837,839.

3
[ 36822-11-4 ]
[ 99072-62-5 ]

References: [1]Journal of the American Chemical Society,1956,vol. 78,p. 3696.

4
[ 36822-11-4 ]
[ 13345-09-0 ]

References: [1]Chemical and pharmaceutical bulletin,1981,vol. 29,p. 3075 - 3077.
[2]Journal of the American Pharmaceutical Association (1912),1955,vol. 44,p. 545,547.
[3]Gazzetta Chimica Italiana,1951,vol. 81,p. 764,768, 770.

5
[ 36822-11-4 ]
[ 64247-58-1 ]

References: [1]Australian Journal of Chemistry,1984,vol. 37,p. 2093 - 2101.
[2]Bulletin de la Societe Chimique de France,1959,p. 1793,1796.

6
[ 36822-11-4 ]
[ 86799-26-0 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrazine hydrate; for 4.0h;Reflux;	General procedure: A mixture of 6-(4-chlorophenyl)-3,4-dihydro-2-thiopyrimidin-4(3H)-one 8b (500mg, 2.1mmol) and hydrazine monohydrate (7.15mL, 7.36g, 0.15mol) was stirred at reflux for 4h. Afterwards, hydrazine was evaporated under reduced pressure. The residue was then triturated with water for 30min. The obtained precipitate was filtered off and subsequently washed with water to give a white powder used in the next step without further purification. 1H NMR (400MHz, DMSO-d6) delta ppm 6.11 (s, 1H, CH-pyrimidine ring), 7.49-7.51 (d, 2H, Ar), 7.98-8.01 (d, 2H, Ar), 8.57 (s, 1H, NH)

References: [1]Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,1955,vol. 240,p. 984.
[2]European Journal of Medicinal Chemistry,2014,vol. 80,p. 569 - 578.

7
[ 36822-11-4 ]
5-phenyl-4,6-dihydro-[1,3]dioxino[4,5-d]pyrimidine-7-thione [ No CAS ]

References: [1]Gazzetta Chimica Italiana,1948,vol. 78,p. 638,643.

8
[ 36822-11-4 ]
[ 4891-69-4 ]

References: [1]Bulletin des Societes Chimiques Belges,1957,vol. 66,p. 276,289.

9
[ 1147550-11-5 ]
[ 94-02-0 ]
[ 36822-11-4 ]

References: [1]Journal fur praktische Chemie (Leipzig 1954),1893,vol. <2> 47,p. 203.

10
[ 94-02-0 ]
[ 17356-08-0 ]
[ 36822-11-4 ]

Yield	Reaction Conditions	Operation in experiment
24%	With sodium ethanolate; In ethanol;Reflux;	To a solution of compound 12.1 (2 g, 10.41 mmol) in EtOH (15 mL) was added EtONa (7 mL, 18.7 mmol) and compound 1.2 (1.18 g, 15.61 mmol). Stirring was continued at reflux overnight. The solvent was removed under reduced pressure. The reaction was taken up with water, acidified to pH 3, extracted with EtOAc (3 x 20 mL) washed with brine and dried over Na2SO4.The crude was purified by flash chromatography, eluting with CH2C12/MeOH (2.5% for product) affording the title compound 12.2 (500 mg, 2.44 mmol) as white solid. Yield 24%.
	With sodium; In ethanol; for 12.0h;Reflux;	General procedure: Sodium metal (1.3g, 56.1mg-formula) was dissolved in 30mL of absolute ethanol, then thiourea (2.9g, 38.2mmol) and 4-bromobenzoylacetate (6.9g, 25.5mmol) were added in sequence to the clear solution. The mixture was heated at reflux for 12h. The resulting mixture was cooled at room temperature, the solvent was distilled in vacuo at 40-50C, and the residue was dissolved in a little amount of water to obtain a basic solution which was extracted with diethyl ether (2×50mL). The basic aqueous solution was acidified while cooling with ice bath to pH=2 to give a precipitate that was filtered and washed with water. The resulting compound was a white solid used in the next step without further purification. 1H NMR (400MHz, DMSO-d6) delta ppm 6.11 (s, 1H, CH-pyrimidine ring), 7.64-7.66 (d, 2H, Ar), 7.69-7.71 (d, 2H, Ar), 12.56 (s, 2H, NH).

References: [1]Zeitschrift fur Naturforschung, B: Chemical Sciences,1999,vol. 54,p. 788 - 798.
[2]Synthetic Communications,2002,vol. 32,p. 851 - 855.
[3]Patent: WO2016/30534,2016,A1 .Location in patent: Page/Page column 109.
[4]Journal of Medicinal Chemistry,2018,vol. 61,p. 745 - 759.
[5]Journal fur praktische Chemie (Leipzig 1954),1893,vol. <2> 47,p. 203.
[6]Journal of the American Chemical Society,1915,vol. 37,p. 381.
[7]European Journal of Medicinal Chemistry,1988,vol. 23,p. 53 - 62.
[8]Journal of Medicinal Chemistry,1986,vol. 29,p. 1499 - 1504.
[9]Journal of Medicinal Chemistry,1997,vol. 40,p. 1447 - 1454.
[10]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 2530 - 2535.
[11]European Journal of Medicinal Chemistry,2014,vol. 80,p. 569 - 578.
[12]Archiv der Pharmazie,2019,vol. 352.

11
[ 36822-11-4 ]
[ 106-93-4 ]
[ 29558-46-1 ]

References: [1]Acta Chemica Scandinavica (1947),1970,vol. 24,p. 1423 - 1430.

12
[ 36822-11-4 ]
[ 185-80-8 ]
2-(Cyclohexylidenaminothio)-6-phenylpyrimidin-4-on [ No CAS ]

References: [1]Liebigs Annalen der Chemie,1994,p. 175 - 182.

13
[ 36822-11-4 ]
[ 185-80-8 ]
5a-Hydroxy-2-phenyl-5a,6,7,8,9,9a-hexahydro-4H-pyrimido<2,1-b>benzothiazol-4-on [ No CAS ]

References: [1]Liebigs Annalen der Chemie,1994,p. 175 - 182.

14
[ 36822-11-4 ]
[ 77-78-1 ]
[ 74303-68-7 ]
[ 102649-60-5 ]
[ 102649-61-6 ]

References: [1]Journal of Medicinal Chemistry,1986,vol. 29,p. 1499 - 1504.
[2]Journal of Medicinal Chemistry,1986,vol. 29,p. 1499 - 1504.
[3]Journal of Medicinal Chemistry,1986,vol. 29,p. 1499 - 1504.

15
[ 108-85-0 ]
[ 36822-11-4 ]
2-Cyclohexylsulfanyl-6-phenyl-3H-pyrimidin-4-one [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 1447 - 1454.

16
[ 137-43-9 ]
[ 36822-11-4 ]
2-Cyclopentylsulfanyl-6-phenyl-3H-pyrimidin-4-one [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 1447 - 1454.

17
[ 36822-11-4 ]
[ 513-48-4 ]
2-sec-Butylsulfanyl-6-phenyl-3H-pyrimidin-4-one [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 1447 - 1454.

18
[ 36822-11-4 ]
[ 105-39-5 ]
[ 50892-50-7 ]