[ CAS No. 259809-79-5 ] {[proInfo.proName]}

Name: 259809-79-5|tert-Butyl 7,8-dihydro-2-(methylsulfonyl)pyrido[4,3-d]pyrimidine-6(5H)-carboxylate|98%
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3d Animation Molecule Structure of 259809-79-5

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Quality Control of [ 259809-79-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 259809-79-5 ]

SDS Specification

Alternatived Products of [ 259809-79-5 ]

Product Details of [ 259809-79-5 ]

CAS No. :	259809-79-5	MDL No. :	MFCD09839783
Formula :	C₁₃H₁₉N₃O₄S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XJOLEDYHJUZKPW-UHFFFAOYSA-N
M.W :	313.37	Pubchem ID :	22709841
Synonyms :

Calculated chemistry of [ 259809-79-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.31
TPSA :	97.84 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	2.7 mg/ml ; 0.00863 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	2.19 mg/ml ; 0.00699 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.303 mg/ml ; 0.000968 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.73

Safety of [ 259809-79-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 259809-79-5 ]

* 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 [ 259809-79-5 ]
Downstream synthetic route of [ 259809-79-5 ]

[ 259809-79-5 ] Synthesis Path-Upstream 1~4

1
[ 259809-79-5 ]
[ 869198-95-8 ]

Reference： [1] ACS Chemical Neuroscience, 2017, vol. 8, # 9, p. 1980 - 1994

2
[ 259809-78-4 ]
[ 259809-79-5 ]

Yield	Reaction Conditions	Operation in experiment
66.9%	With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 0 - 20℃; for 12 h;	[0161] Method I-Step c: Tert-butyl 2-(methylsulfonyl)-7,8-dihydropyrido[4,3-d]pyrimidine- 6(5H)-carboxylate [0162] Tert-butyl 2-(methylthio)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate (7.38 g, 26.26 mmol) was dissolved in 50 mL CH₂CI₂ followed by addition of 3- chlorobenzoperoxoic acid (75percent, 12.5 g, 54.50 mmol) slowly at 0 °C. The mixture was stirred at r.t for 12 h. Then saturated NaHCC>3 solution (10 mL) and saturated Na₂S₂C>3 solution (10 mL) were added, stirred at r.t for 2h. The organic layer was separated and concentrated under reduced pressure. Purification by silica gel column chromatography (petroleum ether:EtOAc = 3:1) to afforded a white solid (5.5 g, 66.9percent). *H NMR (400 MHz, CDC1₃) δ 8.63 (s, 1H), 4.70 (s, 2H), 3.79 (t, / = 5.9 Hz, 2H), 3.33 (s, 3H), 3.09 (t, / = 5.8 Hz, 2H), 1.49 (s, 9H).
32%	With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 0 - 20℃; for 4 h;	Stage 3: tert-Butyl 2-(methylsulfonyl)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate m-CPBA (37.82 g, 109.60 mmol, 4.0 eq.) was added at 0° C. to a solution of tert-butyl 2-(methylthio)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate (7.70 g, 27.40 mmol, 1.0 eq.) in DCM (150 ml), and the mixture was stirred for 4 hours at RT. The reaction mixture was diluted with DCM (200 ml), washed with sat. sodium hydrogen carbonate solution (2*300 ml), water and sat. NaCl solution (in each case 300 ml), dried over sodium sulfate, concentrated under reduced pressure and purified by column chromatography (silica gel, 35percent ethyl acetate in hexane). Yield: 32percent (2.8 g, 8.95 mmol)

Reference： [1] Patent: WO2014/113191, 2014, A1, . Location in patent: Paragraph 0161; 0162
[2] Patent: US2012/71461, 2012, A1, . Location in patent: Page/Page column 136
[3] ACS Chemical Neuroscience, 2017, vol. 8, # 9, p. 1980 - 1994

3
[ 79099-07-3 ]
[ 259809-79-5 ]

Reference： [1] Patent: US2012/71461, 2012, A1,
[2] Patent: WO2014/113191, 2014, A1,
[3] ACS Chemical Neuroscience, 2017, vol. 8, # 9, p. 1980 - 1994

4
[ 157327-41-8 ]
[ 259809-79-5 ]

Reference： [1] Patent: US2012/71461, 2012, A1,
[2] Patent: WO2014/113191, 2014, A1,

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Technical Information

• Acyl Group Substitution • Alcohols Convert Acyl Chlorides into Esters • Alcoholysis of Anhydrides • Amide Hydrolysis • Amide Hydrolysis • Amides Can Be Converted into Aldehydes • Amines Convert Acyl Chlorides into Amides • Amines Convert Esters into Amides • Bouveault-Blanc Reduction • Catalytic Hydrogenation • Chan-Lam Coupling Reaction • Chichibabin Reaction • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Complex Metal Hydride Reductions • Convert Esters into Aldehydes Using a Milder Reducing Agent • Decarboxylation of 3-Ketoacids Yields Ketones • Deprotection of Cbz-Amino Acids • Ester Cleavage • Ester Hydrolysis • Formation of an Amide from an Amine and a Carboxylic Acid • Formation of an Amide from an Amine and a Carboxylic Acid • Grignard Reagents Transform Esters into Alcohols • Halogenation • Hantzsch Pyridine Synthesis • Heat of Combustion • Hofmann Rearrangement • Hydride Reductions • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Lawesson's Reagent • Nucleophilicity of Sulfur Compounds • Oxidation States of Sulfur Compounds • Preparation of Amines • Preparation of Phosphorus and Sulfur Ylides • Pyridines React with Grignard or Organolithium Reagents • Ramberg-Bäcklund Reaction • Reactions of Amines • Reactions with Organometallic Reagents • Reduction of an Amide to an Amine • Reduction of an Amide to an Amine • Reduction of an Ester to an Alcohol • Reduction of an Ester to an Aldehyde • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • The Cycloaddition of Dienes to Alkenes Gives Cyclohexenes • Transesterification

Historical Records

Related Functional Groups of
[ 259809-79-5 ]

Amides

[ 1799434-48-2 ]

tert-Butyl ((2-(methylsulfonyl)pyrimidin-4-yl)methyl)carbamate

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tert-Butyl 2-amino-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate

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Sulfones

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tert-Butyl ((2-(methylsulfonyl)pyrimidin-4-yl)methyl)carbamate

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tert-Butyl 2-(methylsulfonyl)-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate

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[ 259809-79-5 ]

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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
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H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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H260	In contact with water releases flammable gases which may ignite spontaneously
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Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
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H310	Fatal in contact with skin
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H316	Causes mild skin irritation
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H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
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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

Yield	Reaction Conditions	Operation in experiment
66.9%	With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 0 - 20℃; for 12h;	[0161] Method I-Step c: Tert-butyl 2-(methylsulfonyl)-7,8-dihydropyrido[4,3-d]pyrimidine- 6(5H)-carboxylate [0162] Tert-butyl 2-(methylthio)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate (7.38 g, 26.26 mmol) was dissolved in 50 mL CH2CI2 followed by addition of 3- chlorobenzoperoxoic acid (75percent, 12.5 g, 54.50 mmol) slowly at 0 °C. The mixture was stirred at r.t for 12 h. Then saturated NaHCC>3 solution (10 mL) and saturated Na2S2C>3 solution (10 mL) were added, stirred at r.t for 2h. The organic layer was separated and concentrated under reduced pressure. Purification by silica gel column chromatography (petroleum ether:EtOAc = 3:1) to afforded a white solid (5.5 g, 66.9percent). *H NMR (400 MHz, CDC13) delta 8.63 (s, 1H), 4.70 (s, 2H), 3.79 (t, / = 5.9 Hz, 2H), 3.33 (s, 3H), 3.09 (t, / = 5.8 Hz, 2H), 1.49 (s, 9H).
32%	With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 0 - 20℃; for 4h;	Stage 3: tert-Butyl 2-(methylsulfonyl)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylatem-CPBA (37.82 g, 109.60 mmol, 4.0 eq.) was added at 0° C. to a solution of tert-butyl 2-(methylthio)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate (7.70 g, 27.40 mmol, 1.0 eq.) in DCM (150 ml), and the mixture was stirred for 4 hours at RT.The reaction mixture was diluted with DCM (200 ml), washed with sat. sodium hydrogen carbonate solution (2*300 ml), water and sat. NaCl solution (in each case 300 ml), dried over sodium sulfate, concentrated under reduced pressure and purified by column chromatography (silica gel, 35percent ethyl acetate in hexane). Yield: 32percent (2.8 g, 8.95 mmol)

[ CAS No. 259809-79-5 ] {[proInfo.proName]}

Quality Control of [ 259809-79-5 ]

Related Doc. of [ 259809-79-5 ]

Product Details of [ 259809-79-5 ]

Calculated chemistry of [ 259809-79-5 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 259809-79-5 ]

Application In Synthesis of [ 259809-79-5 ]

[ 259809-79-5 ] Synthesis Path-Upstream 1~4

[ 259809-79-5 ] Synthesis Path-Downstream 1~55

Technical Information

Related Functional Groups of [ 259809-79-5 ]

Amides

Sulfones

Related Parent Nucleus of [ 259809-79-5 ]

Other Aromatic Heterocycles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 259809-79-5 ]

Related Parent Nucleus of
[ 259809-79-5 ]