[ CAS No. 1250996-70-3 ] {[proInfo.proName]}

Name: 1250996-70-3|tert-Butyl 2-(hydroxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazine-7(8H)-carboxylate|95%
Brand: Ambeed
SKU: A100090
Price: 103.0 USD
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Quality Control of [ 1250996-70-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1250996-70-3 ]

SDS Specification

Alternatived Products of [ 1250996-70-3 ]

Product Details of [ 1250996-70-3 ]

CAS No. :	1250996-70-3	MDL No. :	MFCD18792756
Formula :	C₁₂H₁₉N₃O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DBEVOASWYWQEFC-UHFFFAOYSA-N
M.W :	253.30	Pubchem ID :	84045608
Synonyms :

Calculated chemistry of [ 1250996-70-3 ]

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.83
TPSA :	67.59 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	-0.41
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	20.4 mg/ml ; 0.0806 mol/l
Class :	Very soluble
Log S (Ali) :	-0.55
Solubility :	72.2 mg/ml ; 0.285 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	12.4 mg/ml ; 0.0489 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.9

Safety of [ 1250996-70-3 ]

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

Application In Synthesis of [ 1250996-70-3 ]

* 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 [ 1250996-70-3 ]
Downstream synthetic route of [ 1250996-70-3 ]

[ 1250996-70-3 ] Synthesis Path-Upstream 1~2

1
[ 1053656-22-6 ]
[ 1250996-70-3 ]

Yield	Reaction Conditions	Operation in experiment
69.8%	With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 0.5 h;	0081] Method A-Step c: Preparation of tert-butyl 2-(hydroxymethyl)-5,6- dihydroi [0082] To a stirred solution of 7-tert-butyl 2-ethyl 5,6-dihydroimidazo[l,2-a]pyrazine - 2,7(8H)-dicarboxylate (50 mg, 0.17 mmol) in anhydrous THF (2 mL) was added L1AIH₄ (13 mg, 0.34 mmol) batches at 0 °C. The mixture was stirred at the same temperature for 30 minutes. TLC showed that the reaction was complete. The reaction mixture was quenched with Na₂S0₄.10H₂O. The mixture was dried over anhydrous Na₂S0_4> filtered and concentrated in vacuo. The residue was purified by silica gel column chromatography (CH₂Cl₂:MeOH = 50: 1) to give a colorless oil (30 mg, 69.8percent). *H NMR (400 MHz, CDC1₃) δ 6.81 (s, 1H), 4.67 (s, 2H), 4.57 (s, 2H), 3.95 (d, / = 5.2 Hz, 2H), 3.84 (s, 2H), 1.48 (s, 9H).

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 10, p. 2300 - 2304
[2] Patent: WO2014/113191, 2014, A1, . Location in patent: Paragraph 0081; 0082

2
[ 77112-52-8 ]
[ 1250996-70-3 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 10, p. 2300 - 2304
[2] Patent: WO2014/113191, 2014, A1,

[ 1250996-70-3 ] Synthesis Path-Downstream 1~12

1
[ 1250996-70-3 ]
[ 124-63-0 ]
[ 1620642-43-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 2300 - 2304

2
[ 77112-52-8 ]
[ 1250996-70-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 2300 - 2304
[2]Patent: WO2014/113191,2014,A1

3
[ 1053656-22-6 ]
[ 1250996-70-3 ]

Yield	Reaction Conditions	Operation in experiment
69.8%	With lithium aluminium tetrahydride; In tetrahydrofuran; at 0℃; for 0.5h;	0081] Method A-Step c: Preparation of tert-butyl 2-(hydroxymethyl)-5,6- dihydroi [0082] To a stirred solution of 7-tert-butyl 2-ethyl 5,6-dihydroimidazo[l,2-a]pyrazine - 2,7(8H)-dicarboxylate (50 mg, 0.17 mmol) in anhydrous THF (2 mL) was added L1AIH4 (13 mg, 0.34 mmol) batches at 0 C. The mixture was stirred at the same temperature for 30 minutes. TLC showed that the reaction was complete. The reaction mixture was quenched with Na2S04.10H2O. The mixture was dried over anhydrous Na2S04> filtered and concentrated in vacuo. The residue was purified by silica gel column chromatography (CH2Cl2:MeOH = 50: 1) to give a colorless oil (30 mg, 69.8%). *H NMR (400 MHz, CDC13) delta 6.81 (s, 1H), 4.67 (s, 2H), 4.57 (s, 2H), 3.95 (d, / = 5.2 Hz, 2H), 3.84 (s, 2H), 1.48 (s, 9H).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 2300 - 2304
[2]Patent: WO2014/113191,2014,A1 .Location in patent: Paragraph 0081; 0082

4
[ 1250996-70-3 ]
[ 1608503-43-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 2300 - 2304
[2]Patent: WO2014/113191,2014,A1

5
[ 1250996-70-3 ]
[ 1608503-45-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 2300 - 2304
[2]Patent: WO2014/113191,2014,A1

6
[ 1250996-70-3 ]
[ 1608503-44-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 2300 - 2304

7
[ 1250996-70-3 ]
[ 1620638-48-3 ]

Yield	Reaction Conditions	Operation in experiment
82.6%	With hydrogenchloride; In ethyl acetate; at 20℃; for 4h;	[0083] Method A-Step d: Preparation of (5,6,7,8-tetrahydroimidazo[l,2-a]pyrazin2- yl)methanol [0084] Tert-butyl 2-(hydroxymethyl)-5,6-dihydroimidazo[l,2-a]pyrazine-7(8H)- carboxylate (200 mg, 0.79 mmol) was dissolved in 3M HCl/ethyl acetate (3 mL). The mixture was stirred at room temperature for 4 hours, then the solvent was removed under vacuum. The residue was applied to silica gel column chromatography (CH2Cl2:MeOH:NH3-H20 = 100:10: 1) to give a yellow oil (100 mg, 82.6%). *H NMR (400 MHz, CDC13) delta 6.77 (s, 1H), 4.57 (s, 2H), 4.09 (s, 2H), 3.94 (t, J = 5.4 Hz, 2H), 3.24 (t, J = 5.2 Hz, 2H).

Reference： [1]Patent: WO2014/113191,2014,A1 .Location in patent: Paragraph 0083; 0084
[2]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 2300 - 2304

8
[ 1250996-70-3 ]
[ 1422063-82-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 2300 - 2304
[2]Patent: WO2014/113191,2014,A1

9
[ 110-91-8 ]
[ 1250996-70-3 ]
[ 1608503-44-1 ]

Yield	Reaction Conditions	Operation in experiment
51.43%		[0090] Method B-Step g: Preparation of tert-butyl 2-(morpholinomethyl)-5,6- dihydroimidazo[l,2-a]pyrazine-7(8H)-carboxylate [0091] To a solution of tert-butyl 2-(hydroxymethyl)-5,6-dihydro imidazo[l,2-a]pyrazine- 7(8H)-carboxylate (400 mg, 1.579 mmol) and triethylamine (320 mg, 3.158 mmol) in CH2C12 (4 mL) was added methanesulfonyl chloride (199 mg, 1.737 mmol) dropwise at 0 C. The mixture was stirred at room temperature for 30 minutes. TLC showed the reaction was complete. The reaction mixture was poured into 10 mL of ethyl acetate and washed with water (3 mL) twice. The organic layer was dried over Na2S04 and concentrated in vacuo, then dissolved in DMF (8 mL) with K2CC>3 (395 mg, 3.98 mmol), then morpholine (347 mg, 3.98 mmol) was added. The mixture was stirred at 100 C for 2 hours. TLC showed that the reaction was complete. The reaction mixture was portioned between ethyl acetate (20 mL) and water (5 mL), washed with brine (5 mLx3). The organic layer was concentrated under reduced pressure, purified by silica gel column chromatography (CH2Cl2:MeOH = 50:1 ) to give a brown oil (220 mg, 51.43%). *H NMR (400 MHz, CDC13) delta 6.75 (s, 1H), 4.67 (s, 2H), 3.94 (d, / = 2.6 Hz, 2H), 3.83 (s, 2H), 3.74 (m, 7=4.4 Hz, 4H), 3.45 (s, 2H), 2.53 (s, 4H), 1.48 (s, 9H).

Reference： [1]Patent: WO2014/113191,2014,A1 .Location in patent: Paragraph 0090; 0091

Yield	Reaction Conditions	Operation in experiment
	With lithium aluminium tetrahydride; In tetrahydrofuran; at 0℃; for 16h;	General procedure: To a solution of 4-chloro-2-fluorobenzoic acid (300mg) in THF (15m1) was added at 0CLiAIH4 (130mg). The suspension was stirred at 0C for 16h. The reaction mixture wasdiluted with EA and aq. solution of potassium sodium tartrate and stirred for lh at rt. The layers were separated and the org. phase was further washed with water. The combined org. layers were dried over MgSO4, filtrated off and evaporated in vacuo. The crude was purified by CC (Buechi Sepacore, 5g cartridge, solvent A: DCM, solvent B: 3N ammonia in MeOH, gradient in %B: 0 to 5, flow rate: 6.0 mI/mm) to afford 224mg of colourless oil.

11
[ 1250996-70-3 ]
(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl)-methanol hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; In 1,4-dioxane; methanol; at 0 - 20℃; for 16h;	To a solution of <strong>[1250996-70-3]2-hydroxymethyl-5,6-dihydro-8H-imidazo[1,2-a]pyrazine-7-carboxylic acid tert-butyl ester</strong> (IV, 0.34 g, 1.34 mmol) in dry methanol (12 mL) was added 20% HQ in dioxane (18 mL) at 0 C and the resulting mixture was stirred at room temperature for 16 h. The solvent was evaporated under reduced pressure to get the crude product which was triturated with diethylether to afford the titled product as a pale-yellow solid (V, 0.25 g, 95 %). LC-MS m/z calcd for C7HuN30, 153.1 ; found 154.2 [M+H]+.

Reference： [1]Patent: WO2017/195216,2017,A1 .Location in patent: Page/Page column 125

12
7-tert-butyl 2-methyl 5,6-dihydroimidazo[1,2-a]pyrazine-2,7(8H)-dicarboxylate [ No CAS ]
[ 1250996-70-3 ]

Yield	Reaction Conditions	Operation in experiment
94%	With diisobutylaluminium hydride; In tetrahydrofuran; at -40 - 20℃; for 3h;	To a stirred solution of 7-tert-butyl 2-methyl 5,6-dihydroimidazo[1,2-a]pyrazine-2,7(8H)-dicarboxylate (III, 0.42 g, 1.42 mmol) in dry tetrahydrofuran (12 mL) was added diisobutylaluminium hydride (DIBAL-H) (4.97 mL, 4.98 mmol, 1Solution of THF) drop-wise at -35 C to -40 C. After completion of addition, the reaction mixture was allowed to stir at room temperature for 3 h. The progress of the reaction was monitored by TLC. The reaction mixture was quenched with saturated ammonium chloride solution at -30 C and was extracted with dichloromethane (3 x 50 mL). The combined organic extract was washed with water, brine dried over sodium sulphate and concentrated under reduced pressure to get the titled product as an off-white solid (IV, 0.34 g, 94 %). LC-MS m/z calcd for C12H19N3O3, 253.1 ; found 254.4 [M+H]+.

Reference： [1]Patent: WO2017/195216,2017,A1 .Location in patent: Page/Page column 124

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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
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
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
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Health hazards
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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. 1250996-70-3 ] {[proInfo.proName]}

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[ 1250996-70-3 ] Synthesis Path-Upstream 1~2

[ 1250996-70-3 ] Synthesis Path-Downstream 1~12

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[ 1250996-70-3 ]

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