[ CAS No. 1224944-51-7 ]

Name: 1224944-51-7|Methyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate|97%
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SKU: A232728
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Quality Control of [ 1224944-51-7 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 1224944-51-7 ]

CAS No. :	1224944-51-7	MDL No. :	MFCD22551533
Formula :	C₈H₆ClN₃O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	211.61 g/mol	Pubchem ID :	58063364
Synonyms :

Calculated chemistry of of [ 1224944-51-7 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.28
TPSA :	56.49 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.29 mg/ml ; 0.00611 mol/l
Class :	Soluble
Log S (Ali) :	-1.92
Solubility :	2.54 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.818 mg/ml ; 0.00386 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Safety of [ 1224944-51-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1224944-51-7 ]

* 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.

Upstream synthesis route of [ 1224944-51-7 ]
Downstream synthetic route of [ 1224944-51-7 ]

[ 1224944-51-7 ] Synthesis Path-Upstream 1~7

1
[ 67-56-1 ]
[ 1224944-46-0 ]
[ 1224944-51-7 ]

Yield	Reaction Conditions	Operation in experiment
90%	Stage #1: for 2 h; Reflux; Inert atmosphere Stage #2: for 0.5 h; Inert atmosphere	A mixture of 5-oxo-4,5-dihydropyrazolo[1,5-c]pyrimidine-3-carboxylic acid (151 mg, 0.84 mM, 1.0 equiv), phosphorus oxychloride (20 mL) and N,N-diisopropylethylamine (440 uL, 2.5 mM, 3.0 equiv), were heated under reflux for 2 hours. The reaction mixture was cooled to ambient temperature overnight then concentrated under reduced pressure. The residue was dissolved in 20 mL of methanol, stirred for 30 minutes and concentrated under vacuum. The residue was partitioned between ethyl acetate and water. The organic phase was washed with brine, dried over sodium sulfate, filtered through a pad of silica gel and concentrated to give 160 mg (90percent) of methyl 5-chloropyrazolo[1,5-c]pyrimidine-3-carboxylate LCMS (ESI) m+H=212.2, ¹H NMR (400 MHz, DMSO-d₆) δ: 9.34 (d, 1H), 8.68 (s, 1H), 7.42 (d, 1H), 3.83 (s, 3H).

Reference： [1] Patent: US2012/22043, 2012, A1, . Location in patent: Page/Page column 35

2
[ 29274-22-4 ]
[ 1224944-51-7 ]

Reference： [1] Patent: US2012/22043, 2012, A1,

3
[ 1224944-43-7 ]
[ 1224944-51-7 ]

Reference： [1] Patent: US2012/22043, 2012, A1,

4
[ 67-56-1 ]
[ 1224944-47-1 ]
[ 1224944-51-7 ]

Reference： [1] Patent: WO2010/51549, 2010, A1, . Location in patent: Page/Page column 81

5
[ 1224944-44-8 ]
[ 1224944-51-7 ]

Reference： [1] Patent: US2012/22043, 2012, A1,

6
[ 29274-22-4 ]
[ 1224944-51-7 ]

Reference： [1] Patent: CN106336413, 2017, A,

7
[ 1224944-45-9 ]
[ 1224944-51-7 ]

Reference： [1] Patent: US2012/22043, 2012, A1,

[ 1224944-51-7 ] Synthesis Path-Downstream 1~16

1
[ 100-82-3 ]
[ 1224944-51-7 ]
[ 1224939-90-5 ]

Yield	Reaction Conditions	Operation in experiment
80%	With N-ethyl-N,N-diisopropylamine; In ethanol; for 4h;Reflux; Inert atmosphere;	A solution of methyl 5-chloropyrazolo[l,5-alpha]pyrimidine-3-carboxylate (240 mg, 1.1 mM, 1.0 equiv), 3-fluorobenzylamine (200 uL, 2.0 mM, 2.0 equiv), 30 mL of ethanol and 400 uL of N,N-diisopropylethylamine (2.0 mM, 2 equiv) were combined and heated under reflux for 4 hours. The mixture was concentrated and the product collected by filtration and washed with cold ethanol to give 271 mg (80%) of methyl 5-(3- fluorobenzylamino)pyrazolo[l,5-alpha]pyrimidine-3-carboxylate LCMS (ESI) m+H = 301.2, 1H NMR (400 MHz, OMSO-d6) delta: 8.56 (d, 1 H), 8.41 (m 1 H), 8.17 (s, 1 H), 7.35 (m, 3 H), 7.08 (td, 1 H), 6.44 (d, 1 H), 4.61 (d, 2 H), 3.74 (s, 3 H).
80%	With N-ethyl-N,N-diisopropylamine; In ethanol; for 4h;Reflux; Inert atmosphere;	A solution of <strong>[1224944-51-7]methyl 5-chloropyrazolo[1,5-c]pyrimidine-3-carboxylate</strong> (240 mg, 1.1 mM, 1.0 equiv), 3-fluorobenzylamine (200 uL, 2.0 mM, 2.0 equiv), 30 mL of ethanol and 400 uL of N,N-diisopropylethylamine (2.0 mM, 2 equiv) were combined and heated under reflux for 4 hours. The mixture was concentrated and the product collected by filtration and washed with cold ethanol to give 271 mg (80%) of methyl 5-(3-fluorobenzylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate LCMS (ESI) m+H=301.2, 1H NMR (400 MHz, DMSO-d6) delta: 8.56 (d, 1H), 8.41 (m 1H), 8.17 (s, 1H), 7.35 (m, 3H), 7.08 (td, 1H), 6.44 (d, 1H), 4.61 (d, 2H), 3.74 (s, 3H).

Reference： [1]Patent: WO2010/51549,2010,A1 .Location in patent: Page/Page column 81-82
[2]Patent: US2012/22043,2012,A1 .Location in patent: Page/Page column 35

2
[ 67-56-1 ]
[ 1224944-47-1 ]
[ 1224944-51-7 ]

Yield	Reaction Conditions	Operation in experiment
	for 0.5h;Inert atmosphere;	A mixture of 5-oxo-4,5-dihydropyrazolo[l,5-alpha]pyrimidine-3-carboxylic acid (151 mg, 0.84 mM, 1.0 equiv), phosphorus oxychloride (20 mL) and N,N- diisopropylethylamine (440 uL, 2.5 mM, 3.0 equiv), were heated under reflux for 2 hours. The reaction mixture was cooled to ambient temperature overnight then concentrated under reduced pressure. The residue was dissolved in 20 mL of methanol, stirred for 30 minutes and concentrated under vacuum. The residue was partitioned between ethyl acetate and water. The organic phase was washed with brine, dried over sodium sulfate, filtered through a pad of silica gel and concentrated to give 160 mg (90%) of methyl 5-chloropyrazolo[l,5- alpha]pyrimidine-3-carboxylate LCMS (ESI) m+H = 212.2, 1H NMR (400 MHz, DMSO-^) delta: 9.34 (d, 1 H), 8.68 (s, 1 H), 7.42 (d, 1 H), 3.83 (s, 3 H).

Reference： [1]Patent: WO2010/51549,2010,A1 .Location in patent: Page/Page column 81

3
[ 67-56-1 ]
[ 1224944-46-0 ]
[ 1224944-51-7 ]

Yield	Reaction Conditions	Operation in experiment
90%		A mixture of 5-oxo-4,5-dihydropyrazolo[1,5-c]pyrimidine-3-carboxylic acid (151 mg, 0.84 mM, 1.0 equiv), phosphorus oxychloride (20 mL) and N,N-diisopropylethylamine (440 uL, 2.5 mM, 3.0 equiv), were heated under reflux for 2 hours. The reaction mixture was cooled to ambient temperature overnight then concentrated under reduced pressure. The residue was dissolved in 20 mL of methanol, stirred for 30 minutes and concentrated under vacuum. The residue was partitioned between ethyl acetate and water. The organic phase was washed with brine, dried over sodium sulfate, filtered through a pad of silica gel and concentrated to give 160 mg (90%) of methyl 5-chloropyrazolo[1,5-c]pyrimidine-3-carboxylate LCMS (ESI) m+H=212.2, 1H NMR (400 MHz, DMSO-d6) delta: 9.34 (d, 1H), 8.68 (s, 1H), 7.42 (d, 1H), 3.83 (s, 3H).

Reference： [1]Patent: US2012/22043,2012,A1 .Location in patent: Page/Page column 35

4
[ 29274-22-4 ]
[ 1224944-51-7 ]

Reference： [1]Patent: US2012/22043,2012,A1

5
[ 1224944-44-8 ]
[ 1224944-51-7 ]

Reference： [1]Patent: US2012/22043,2012,A1

6
[ 1224944-45-9 ]
[ 1224944-51-7 ]

Reference： [1]Patent: US2012/22043,2012,A1

7
[ 1224944-43-7 ]
[ 1224944-51-7 ]

Reference： [1]Patent: US2012/22043,2012,A1

8
[ 1224944-51-7 ]
[ 365996-30-1 ]
methyl 5-[[(1R,2S)-2-(tert-butoxycarbonylamino)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
46%	at 90.0℃; for 0.5h;Sealed tube; Microwave irradiation;	A microwave vial was charged with <strong>[1224944-51-7]methyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate</strong> (500 mg, 2.36 mmol), tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate (506 mg, 2.36 mmol), and methanol (4.7 mL). The vial was sealed and stirred at 90 C for 30 min in the microwave, resulting in a suspension. The reaction mixture was concentrated in vacuo and the crude product was purified by column chromatography (0-100% isopropyl acetate/heptane) to afford methyl 5- [[(1R,2S)-2-(tert-butoxycarbonylamino)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3- carboxylate (420.2 mg, 1.08 mmol, 46% yield) as a white solid. MS: m/z = 390 (M+1).

Reference： [1]Patent: WO2017/108723,2017,A2 .Location in patent: Page/Page column 708; 709

9
[ 1224944-51-7 ]
[ 365996-30-1 ]
5-(((1R,2S)-2-((tert-butoxycarbonyl)amino)cyclohexyl)amino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid [ No CAS ]

Reference： [1]Patent: WO2017/108723,2017,A2

10
[ 29274-22-4 ]
[ 1224944-51-7 ]

Reference： [1]Patent: CN106336413,2017,A

11
3-iodopyrazolo[1,5-a]pyrimidine-5-ol [ No CAS ]
[ 1224944-51-7 ]

Reference： [1]Patent: CN106336413,2017,A

12
5-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid methyl ester [ No CAS ]
[ 1224944-51-7 ]

Yield	Reaction Conditions	Operation in experiment
61.9%	With N-ethyl-N,N-diisopropylamine; trichlorophosphate; In toluene; for 2h;	5-hydroxypyrazole [1,5-a] pyrimidine-3-carboxylate (0.028 g, 0.14 mmol)Phosphorus oxychloride (0.8 mL, 8 mmol) andN, N-diisopropylethylamine (0.01 mL, 0.06 mmol)In a toluene (2 mL) solution for 2 h.Cooling to room temperature, removing phosphorus oxychloride under reduced pressure,The residue was quenched with warm water (35 mL), extracted with dichloromethane (35 mL x 3), dried over anhydrous sodium sulfate, concentrated under reduced pressure,Column separation (dichloromethane / methanol (v / v) = 80/1) gave 19 mg of a white solid in 61.9% yield.

Reference： [1]Patent: CN106336413,2017,A .Location in patent: Paragraph 0811; 0812; 0813

13
[ 22987-10-6 ]
[ 1224944-51-7 ]
methyl 5-((3-propionamidophenyl)amino)pyrazolo[1,5-a]pyrimidine-3-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
15.59%	With palladium diacetate; caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 110.0℃; for 6h;Inert atmosphere;	N2 protection,The 1,4-dioxane (8 mL) was added to 5-chloro-pyrazolo [1,5-a] pyrimidine-3-carboxylate (0.08g, 0.37mmol),Xantphos (0.011 g, 0.02 mmol),Palladium acetate (4 mg, 0.02 mmol),Cesium carbonate (0.14 g, 0.42 mmol) andN- (3-aminobenzene) propionamide (0.08 g, 0.48 mmol)110 reflux reaction 6h,The filtrate was washed with water (30 mL)The aqueous phase was extracted with dichloromethane (30 mL x 3) and the combined organic layers were dried over anhydrous sodium sulfate and concentrated under reduced pressure. Column separation (dichloromethane / methanol (v / v) = 30/1) gave brown solid,And then subjected to high performance chromatography to give 20 mg of a beige solid in a yield of 15.59%.

Reference： [1]Patent: CN106336413,2017,A .Location in patent: Paragraph 0814; 0815; 0816; 0817; 0818

14
[ 1224944-51-7 ]
methyl 5-((1-hydroxy-1,3-dihydrobenzo[c] [1,2]oxaborol-5-yl)oxy)pyrazolo[1,5-a] pyrimidine-3-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: potassium carbonate / N,N-dimethyl-formamide; 1,4-dioxane / 24 h / 20 - 100 °C 2: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate / 1,4-dioxane / 2 h / 100 °C 3: hydrogenchloride; sodium tetrahydroborate / methanol / 0.5 h / 20 °C

Reference： [1]Chu, Zhaoxing; Xu, Qinlong; Zhu, Qihua; Ma, Xiaodong; Mo, Jiajia; Lin, Gaofeng; Zhao, Yan; Gu, Yuanfeng; Bian, Lincui; Shao, Li; Guo, Jing; Ye, Wenfeng; Li, Jiaming; He, Guangwei; Xu, Yungen [European Journal of Medicinal Chemistry, 2021, vol. 213]

15
[ 1224944-51-7 ]
methyl 5-(3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy) pyrazolo[1,5-a] pyrimidine-3-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: potassium carbonate / N,N-dimethyl-formamide; 1,4-dioxane / 24 h / 20 - 100 °C 2: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate / 1,4-dioxane / 2 h / 100 °C

16
[ 1224944-51-7 ]
[ 2973-80-0 ]
5-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate In 1,4-dioxane; N,N-dimethyl-formamide at 20 - 100℃; for 24h;

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P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	{[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

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
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

[ CAS No. 1224944-51-7 ]

Quality Control of [ 1224944-51-7 ]

Related Doc. of [ 1224944-51-7 ]

Product Details of [ 1224944-51-7 ]

Calculated chemistry of of [ 1224944-51-7 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1224944-51-7 ]

Application In Synthesis of [ 1224944-51-7 ]

[ 1224944-51-7 ] Synthesis Path-Upstream 1~7

[ 1224944-51-7 ] Synthesis Path-Downstream 1~16

Related Functional Groups of [ 1224944-51-7 ]

Chlorides

Esters

Related Parent Nucleus of [ 1224944-51-7 ]

Other Aromatic Heterocycles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1224944-51-7 ]

Related Parent Nucleus of
[ 1224944-51-7 ]