[ CAS No. 898-22-6 ] {[proInfo.proName]}

Name: 898-22-6|Triethyl 1,3,5-triazine-2,4,6-tricarboxylate|98%
Brand: Ambeed
SKU: A554395
Price: 92.0 USD
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2D 3D

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Quality Control of [ 898-22-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 898-22-6 ]

SDS Specification

Alternatived Products of [ 898-22-6 ]

Product Details of [ 898-22-6 ]

CAS No. :	898-22-6	MDL No. :	MFCD01419268
Formula :	C₁₂H₁₅N₃O₆	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKNPNZKIOSOWES-UHFFFAOYSA-N
M.W :	297.26	Pubchem ID :	13478
Synonyms :

Calculated chemistry of [ 898-22-6 ]

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	9
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.09
TPSA :	117.57 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	1.4 mg/ml ; 0.00471 mol/l
Class :	Soluble
Log S (Ali) :	-3.71
Solubility :	0.0577 mg/ml ; 0.000194 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.573 mg/ml ; 0.00193 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

Safety of [ 898-22-6 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 898-22-6 ]

* 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 [ 898-22-6 ]

[ 898-22-6 ] Synthesis Path-Downstream 1~88

1
[ 1125-99-1 ]
[ 898-22-6 ]
[ 117663-61-3 ]

Reference： [1]Tetrahedron,1988,vol. 44,p. 3379 - 3390

2
[ 936-52-7 ]
[ 898-22-6 ]
[ 117663-60-2 ]

Reference： [1]Tetrahedron,1988,vol. 44,p. 3379 - 3390

3
[ 936-52-7 ]
[ 898-22-6 ]
[ 117663-63-5 ]

Reference： [1]Tetrahedron,1988,vol. 44,p. 3379 - 3390

4
[ 14092-11-6 ]
[ 898-22-6 ]
[ 117682-25-4 ]

Reference： [1]Tetrahedron,1988,vol. 44,p. 3379 - 3390

5
[ 816-27-3 ]
[ 434-45-7 ]
[ 898-22-6 ]
4-ethoxy-2-phenyl-2-(trifluoromethyl)-1,3-oxazol-5(2H)-one [ No CAS ]

Reference： [1]Helvetica Chimica Acta,1989,vol. 72,p. 825 - 837

6
[ 898-22-6 ]
[ 124-42-5 ]
[ 138899-43-1 ]

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl-formamide; at 100℃; for 18.0h;	Intermediate 26: Pyrimidine-2,4-dicarboxylic acid; To a stirred solution of triethyl 1 ,3,5-triazine-2,4,6-tricarboxylate (J. Org. Chem. 59, 4950, 1994) (2.02 g, 6.80 mmol.) in DMF (15 ml_) is added 1 -aminoethaniminium chloride (1.29 g, 13.60 mmol). After the addition, the mixture is heated at 100 0C for 18 hours then the mixture is extracted three times with ethyl acetate. The combined organic layers are washed with water and brine then is dried over magnesium sulfate. The solvent is removed under reduced pressure and the residue is purified by flash chromatography (heptane/ethyl acetate =3:1 ) to give diethyl 6-aminopyrimidine-2,4-dicarboxylate; HPLC Retention time 0.89 minutes (condition C); MS 240.3 (M+1 ).Next, To a stirred solution of tert-butyl nitrite (268 mg, 2.34 mmol.) in DMF (5 mL) at 60 0C is added a solution of diethyl 6-aminopyrimidine-2,4-dicarboxylate (280 mg, 1 .17 mmol) in DMF (0.5 mL) dropwise and mixture is heated at 60 0C for 18 hours. The mixture is cooled to room temperature and poured into 1 N HCI (10 ml_). The mixture is extracted three times with ethyl acetate and the combined organic layers are washed with water and brine then is dried over magnesium sulfate. The solvent is removed under reduced pressure and the residue is purified by flash chromatography (heptane/ethyl acetate =4:1 ) to give diethyl pyrimidine-2,4-dicarboxylate.Next, to a stirred solution of diethyl pyrimidine-2,4-dicarboxylate (130 mg, 0.58 mmol) in MeOH (3 ml_) is added 1 N NaOH (2 ml_) and the mixture is stirred at room temperature for 3 hours. The solution is carefully acidified with 1 N HCI and the solvent is removed under reduced pressure to give pyrimidine-2,4-dicarboxylic acid. This is used as is in subsequent reactions.

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 4950 - 4955
[2]Journal of Organic Chemistry,1992,vol. 57,p. 1631 - 1633
[3]Journal of Organic Chemistry,1994,vol. 59,p. 4950 - 4955
[4]Journal of the American Chemical Society,1994,vol. 116,p. 82 - 92
[5]Patent: WO2010/136474,2010,A2 .Location in patent: Page/Page column 182-183

7
[ 898-22-6 ]
[ 3599-89-1 ]
[ 142582-29-4 ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 4950 - 4955
[2]Journal of Organic Chemistry,1992,vol. 57,p. 4333 - 4336

8
[ 898-22-6 ]
[ 7544-75-4 ]
2,4-Bis(ethoxycarbonyl)-5,6-dihydro-7H-pyrrolo<2,3-d>pyrimidine [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 4950 - 4955

9
[ 898-22-6 ]
[ 77900-13-1 ]
2,6-Bis(ethoxycarbonyl)-4-(methylthio)pyrimidine [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 4950 - 4955

10
[ 898-22-6 ]
[ 75371-82-3 ]
[ 117663-59-9 ]

Reference： [1]Journal of Organic Chemistry,1992,vol. 57,p. 4333 - 4336
[2]Tetrahedron,1988,vol. 44,p. 3379 - 3390

11
[ 898-22-6 ]
[ 4426-72-6 ]
[ 110-21-4 ]
[ 57041-78-8 ]
[ 95234-60-9 ]
[ 91173-78-3 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1984,vol. 20,p. 1301
Khimiya Geterotsiklicheskikh Soedinenii,1984,p. 1572 - 1573

12
[ 898-22-6 ]
[ 4231-35-0 ]
[ 58099-33-5 ]

Reference： [1]Tetrahedron,1988,vol. 44,p. 3379 - 3390

13
[ 898-22-6 ]
2-(methylthio)acetamidine hydrochloride [ No CAS ]
6-amino-2,4-bis(ethoxycarbonyl)-5-(methylthio)pyrimidine [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1994,vol. 116,p. 82 - 92

14
[ 898-22-6 ]
[ 110-21-4 ]
[ 57041-78-8 ]
[ 95234-60-9 ]
[ 91173-78-3 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1984,vol. 20,p. 1301
Khimiya Geterotsiklicheskikh Soedinenii,1984,p. 1572 - 1573

15
[ 898-22-6 ]
[ 118430-74-3 ]
3-Cyclopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-dicarboxylic acid diethyl ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1996,vol. 61,p. 5204 - 5205

16
[ 898-22-6 ]
[ 3528-58-3 ]
1-Ethyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-dicarboxylic acid diethyl ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1996,vol. 61,p. 5204 - 5205

17
[ 898-22-6 ]
[ 173853-67-3 ]
2,4-bis(ethoxycarbonyl)-7-t-butylpyrrolo[2,3-d]pyrimidine [ No CAS ]

Reference： [1]Heterocyclic Communications,2007,vol. 13,p. 97 - 100

18
[ 898-22-6 ]
6-Dimethylamino-2-hydroxymethyl-5-methyl-pyrimidine-4-carboxylic acid ethyl ester [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1998,vol. 120,p. 53 - 65

19
[ 898-22-6 ]
4-Dimethylamino-6-formyl-5-methyl-pyrimidine-2-carboxylic acid ethyl ester [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1998,vol. 120,p. 53 - 65

20
[ 898-22-6 ]
[ 201026-91-7 ]

Reference： [1]Journal of the American Chemical Society,1998,vol. 120,p. 53 - 65

21
[ 898-22-6 ]
4-Dimethylamino-6-hydroxymethyl-5-methyl-pyrimidine-2-carboxylic acid ethyl ester [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1998,vol. 120,p. 53 - 65

22
[ 898-22-6 ]
2-[(E)-(S)-2-tert-Butoxycarbonylamino-2-carbamoyl-ethylimino]-methyl}-6-dimethylamino-5-methyl-pyrimidine-4-carboxylic acid ethyl ester [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1998,vol. 120,p. 53 - 65

23
[ 898-22-6 ]
[ 201026-99-5 ]

Reference： [1]Journal of the American Chemical Society,1998,vol. 120,p. 53 - 65

24
[ 898-22-6 ]
[ 201026-96-2 ]

Reference： [1]Journal of the American Chemical Society,1998,vol. 120,p. 53 - 65
[2]Journal of the American Chemical Society,1998,vol. 120,p. 53 - 65

25
[ 898-22-6 ]
[ 201026-94-0 ]

Reference： [1]Journal of the American Chemical Society,1998,vol. 120,p. 53 - 65

26
[ 898-22-6 ]
[ 201026-93-9 ]

Reference： [1]Journal of the American Chemical Society,1998,vol. 120,p. 53 - 65

27
[ 898-22-6 ]
[ 201026-95-1 ]

Reference： [1]Journal of the American Chemical Society,1998,vol. 120,p. 53 - 65

28
[ 898-22-6 ]
[ 201027-00-1 ]

Reference： [1]Journal of the American Chemical Society,1998,vol. 120,p. 53 - 65

29
[ 898-22-6 ]
[ 201026-97-3 ]

Reference： [1]Journal of the American Chemical Society,1998,vol. 120,p. 53 - 65
[2]Journal of the American Chemical Society,1998,vol. 120,p. 53 - 65

30
[ 898-22-6 ]
[ 75624-27-0 ]