[ CAS No. 1200537-40-1 ] {[proInfo.proName]}

Name: 1200537-40-1|1-(2-Methoxyethyl)-3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole|95%
Brand: Ambeed
SKU: A1108144
Price: 48.0 USD
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2D 3D

Structure of 1200537-40-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1200537-40-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1200537-40-1 ]

SDS Specification

Alternatived Products of [ 1200537-40-1 ]

Product Details of [ 1200537-40-1 ]

CAS No. :	1200537-40-1	MDL No. :	MFCD22572270
Formula :	C₁₄H₂₅BN₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LTQJJMKARMAXCA-UHFFFAOYSA-N
M.W :	280.17	Pubchem ID :	58004614
Synonyms :

Calculated chemistry of [ 1200537-40-1 ]

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.79
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.6
TPSA :	45.51 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.644 mg/ml ; 0.0023 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	1.15 mg/ml ; 0.00412 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0536 mg/ml ; 0.000191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.37

Safety of [ 1200537-40-1 ]

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:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1200537-40-1 ]

* 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 [ 1200537-40-1 ]

[ 1200537-40-1 ] Synthesis Path-Downstream 1~7

1
[ 857530-80-4 ]
[ 6482-24-2 ]
1-(2-methoxyethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
52%	In acetonitrile; at 90℃; for 6h;	Intermediate B22: 1-(2-methoxyethyl)-<strong>[857530-80-4]3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole</strong> (0421) (0422) To a solution of <strong>[857530-80-4]3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole</strong> (0.68 mmol, 150 mg) in CH3CN (5 mL) was added 1-bromo-2-methoxyethane (0.95 mmol, 130.5 mg). The mixture was stirred at 90 C. for 6 h, concentrated under reduced pressure, purified by flash chromatography (silica gel, PE:EA=0-20%, UV254 & UV280 nm) to give the title compound (100 mg, 52%) as a yellow solid. LC-MS: [M+H]+=281.5.
52%	In acetonitrile; at 90℃; for 6h;	To a solution of 3,5-dimethyl-4-(4,4 ,5,5-tetramethyl-1 ,3 ,2-dioxaborolan-2-yl)- 1H-pyrazole (0.68 mmol, 150 mg) in CH3CN(5mL) was added 1-bromo-2-methoxyethane (0.95 mmol, 130.5mg). The mixture was stirred at 90 C for 6 h, concentrated underreduced pressure, purified by flash chromatography (silica gel, PE:EAO-20%, UV254 & UV280 nm) to give the title compound (100 mg, 52%) as a yellow solid. LC-MS: [M+H] =281.5.

Reference： [1]Patent: US2016/176882,2016,A1 .Location in patent: Paragraph 0421; 0422
[2]Patent: WO2017/221100,2017,A1 .Location in patent: Paragraph 00213

2
[ 1200537-40-1 ]
[ CAS Unavailable ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
87%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium hydrogencarbonate In 1,4-dioxane; water at 110℃; for 3.08333h;	60.1 Step 1: tert-butyl (S)-12-fluoro-4-(l-(2-methoxyethyl)-lH-pyrazol-4-yl)-7a, 13 -dihydro-7 i ll, 2, 4 ]triazolo[4', 3 1, 6jpyrido[3, 2-b ]benzofuro[ 4, 3-fgjfl, 4 ]oxazonine-14(8H)-carboxylale Pd(PPh3)4 (25.9 mg, 0.0224 mmol) was added to a mixture of tert-butyl (S)-4-bromo-12- fluoro-7a, 13-dihydro-7H-[l ,2,4]triazolo[4',3': l,6]pyrido[3,2-b]benzofuro[4,3-fg][l,4]oxazonine- 14(8H)-carboxylate (Example 16; 55.0 mg, 0. 1 12 mmol), l-(2-methoxyethyl)-3,5-dimethyl-4- (4,4,5,5-tetramethyl- 1 ,3,2-dioxaborolan-2-yl) pyrazole (50.2 mg, 0.179 mmol), and NaHC03 (47.0 mg, 0.560 mmol) in 1 ,4-dioxane (1.00 niL) and water (0.200 niL). Nitrogen was bubbled through the mixture for 5 minutes. The mixture was stirred at 1 10 °C for 3 h. The mixture was cooled to room temperature and concentrated under reduced pressure. The residue was purified by silica gel chromatography (40 g cartridge) eluting with MeOH in DCM (0-10%) to provide tert-butyl (S)-12-fluoro-4-(l-(2-methoxyethyl)-lH-pyrazol-4-yl)-7a,13-dihydro-7H- [l,2,4]triazolo[4',3': l,6]pyrido[3,2-b]benzofuro[4,3-fg][l,4]oxazonine-14(8H)-carboxylate as a solid (56.0 mg, 87 %). IH NMR (400 MHz, edcl3) (rotamers, partial characterization) d 8.66 (s, ill).677 (s, IH), 6.56 (s, 2H), 4.18 (i, j 5.6 Hz, 211).375 (t, I = 5.6 Hz, 2H), 3.33 (s, 3H), 218 (s, 311).213 (s, 311).136 (s, 911) m/z (ES+) IM 11] : 565.5 HPLC tR (A05) = 2.18 min.

Reference： [1]Current Patent Assignee: FULCRUM THERAPEUTICS, INC - WO2020/190754, 2020, A1 Location in patent: Paragraph 0943

3
[ 1200537-40-1 ]
[ 2796325-24-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: Cs₂CO₃ / tetrahydrofuran; lithium hydroxide monohydrate / 16 h / 100 °C / Inert atmosphere 2: dichloromethane; lithium hydroxide monohydrate; 1,4-dioxane / 16 h / 20 °C

Reference： [1]Current Patent Assignee: JOHNSON & JOHNSON INC - WO2022/136509, 2022, A1

4
[ 1200537-40-1 ]
[ 2796325-26-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: Cs₂CO₃ / tetrahydrofuran; lithium hydroxide monohydrate / 16 h / 100 °C / Inert atmosphere 2: dichloromethane; lithium hydroxide monohydrate; 1,4-dioxane / 16 h / 20 °C 3: Sodium hydrogenocarbonate / lithium hydroxide monohydrate; chloroform / 1 h / 20 °C

Reference： [1]Current Patent Assignee: JOHNSON & JOHNSON INC - WO2022/136509, 2022, A1

5
[ 1200537-40-1 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: Cs₂CO₃ / tetrahydrofuran; lithium hydroxide monohydrate / 16 h / 100 °C / Inert atmosphere 2: dichloromethane; lithium hydroxide monohydrate; 1,4-dioxane / 16 h / 20 °C 3: Sodium hydrogenocarbonate / lithium hydroxide monohydrate; chloroform / 1 h / 20 °C 4: triethylamine / acetonitrile / 15 h / 70 °C

Reference： [1]Current Patent Assignee: JOHNSON & JOHNSON INC - WO2022/136509, 2022, A1

6
[ 1200537-40-1 ]
[ 2796316-58-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: Cs₂CO₃ / tetrahydrofuran; lithium hydroxide monohydrate / 16 h / 100 °C / Inert atmosphere 2: dichloromethane; lithium hydroxide monohydrate; 1,4-dioxane / 16 h / 20 °C 3: Sodium hydrogenocarbonate / lithium hydroxide monohydrate; chloroform / 1 h / 20 °C 4: triethylamine / acetonitrile / 16 h / 70 °C

Reference： [1]Current Patent Assignee: JOHNSON & JOHNSON INC - WO2022/136509, 2022, A1

7
[ 1200537-40-1 ]
[ 2796324-50-8 ]
[ 2796325-22-7 ]

Yield	Reaction Conditions	Operation in experiment
	With Cs₂CO₃ In tetrahydrofuran; lithium hydroxide monohydrate at 100℃; for 16h; Inert atmosphere;	102.b Step b: tert-butyl (5-(2-(1-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl)pyrazolo[5,1-b]thiazole-7-carboxamido)-6-methylpyridin-3-yl)carbamate To a solution of tert-butyl (5-(2-bromopyrazolo[5,1-b]thiazole-7-carboxamido)-6-methylpyridin-3-yl)carbamate (2.3 g, 4.4 mmol), 1-(2-methoxyethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (1.6 g, 5.8 mmol),Pd(dppf)Cl2'CH2Cl2(1.1 g, 1.3 mmol) in mixture of THF/H2O (4: 1, 15 mL) was added Cs2CO3(4.4 mg, 14 mmol) at room temperature under N2atmosphere. The mixture was purged with N2with 2 minutes. Then the reaction mixture was stirred at 100°C for 16 hours. After cooling down room temperature, the mixture was filtered off and the filtrate was evaporated to give crude product, which was purified by column chromatography over silica gel (eluent: dichloromethane:methanol = 9:1) to give the title compound tert-butyl (5-(2-(1- (2-methoxyethyl)-3, 5-dimethyl-1H-pyrazol-4-yl)pyrazolo[5,1-b]thi azole-7-carboxamido)-6- methylpyridin-3 -yl)carbamate (1 g, 36%) as a pale brown solid. LCMS (ESI): mass calcd. for C25H31N7O4S, 525.2; m/z found, 526.4 [M+H]+.
	With Cs₂CO₃ In tetrahydrofuran; lithium hydroxide monohydrate at 100℃; for 16h; Inert atmosphere;	102.b Step b: tert-butyl (5-(2-(1-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl)pyrazolo[5,1-b]thiazole-7-carboxamido)-6-methylpyridin-3-yl)carbamate To a solution of tert-butyl (5-(2-bromopyrazolo[5,1-b]thiazole-7-carboxamido)-6-methylpyridin-3-yl)carbamate (2.3 g, 4.4 mmol), 1-(2-methoxyethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (1.6 g, 5.8 mmol),Pd(dppf)Cl2'CH2Cl2(1.1 g, 1.3 mmol) in mixture of THF/H2O (4: 1, 15 mL) was added Cs2CO3(4.4 mg, 14 mmol) at room temperature under N2atmosphere. The mixture was purged with N2with 2 minutes. Then the reaction mixture was stirred at 100°C for 16 hours. After cooling down room temperature, the mixture was filtered off and the filtrate was evaporated to give crude product, which was purified by column chromatography over silica gel (eluent: dichloromethane:methanol = 9:1) to give the title compound tert-butyl (5-(2-(1- (2-methoxyethyl)-3, 5-dimethyl-1H-pyrazol-4-yl)pyrazolo[5,1-b]thi azole-7-carboxamido)-6- methylpyridin-3 -yl)carbamate (1 g, 36%) as a pale brown solid. LCMS (ESI): mass calcd. for C25H31N7O4S, 525.2; m/z found, 526.4 [M+H]+.

Reference： [1]Current Patent Assignee: JOHNSON & JOHNSON INC - WO2022/136509, 2022, A1 Location in patent: Paragraph 00830
[2]Current Patent Assignee: JOHNSON & JOHNSON INC - WO2022/136509, 2022, A1 Location in patent: Paragraph 00830

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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
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H220	Extremely flammable gas
H221	Flammable gas
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H240	Heating may cause an explosion
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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. 1200537-40-1 ] {[proInfo.proName]}

Quality Control of [ 1200537-40-1 ]

Related Doc. of [ 1200537-40-1 ]

Product Details of [ 1200537-40-1 ]

Calculated chemistry of [ 1200537-40-1 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1200537-40-1 ]

Application In Synthesis of [ 1200537-40-1 ]

[ 1200537-40-1 ] Synthesis Path-Downstream 1~7

Related Functional Groups of [ 1200537-40-1 ]

Organoboron

Esters

Related Parent Nucleus of [ 1200537-40-1 ]

Pyrazoles

Precautionary Statements-General

Prevention

Response

Storage

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Physical hazards

Health hazards

Environmental hazards

Inquiry

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[ 1200537-40-1 ]

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[ 1200537-40-1 ]