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Quality Control of [ 31949-21-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 31949-21-0 ]

SDS Specification

Alternatived Products of [ 31949-21-0 ]

Product Citations

Deciphering the Therapeutic Potential of Novel Pentyloxyamide-Based Class I, IIb HDAC Inhibitors against Therapy-Resistant Leukemia

Fabian Fischer ; Julian Schliehe-Diecks ; Jia-Wey Tu , et al. JMC,2024,67(23):21223-21250. DOI: 10.1021/acs.jmedchem.4c02024 PubMed ID: 39602240

Abstract: Histone deacetylase inhibitors (HDACi) are established anticancer drugs, especially in hematological cancers. This study aimed to design, synthesize, and evaluate a set of HDACi featuring a pentyloxyamide connecting unit linker region and substituted phenylthiazole cap groups. A structural optimization program yielded HDACi with nanomolar inhibitory activity against histone deacetylase class I/IIb enzymes. The novel inhibitors (4d and 4m) showed superior antileukemic activity compared to several approved HDACi. Furthermore, 4d and 4m displayed synergistic activity when combined with chemotherapeutics, decitabine, and clofarabine. In vitro pharmacokinetic studies showed the most promising profile for 4d with intermediate microsomal stability, excellent plasma stability, and concentration-independent plasma protein binding. Additionally, 4d demonstrated comparable in vivo pharmacokinetics to vorinostat. When administered in vivo, 4d effectively inhibited the proliferation of leukemia cells without causing toxicity. Furthermore, the binding modes of 4d and 4m to the catalytic domain 2 of HDAC6 from Danio rerio were determined by X-ray crystallography.

Purchased from AmBeed: 5000-65-7 ; 2632-13-5 ; 31949-21-0 ; 94790-37-1

Product Details of [ 31949-21-0 ]

CAS No. :	31949-21-0	MDL No. :	MFCD00000196
Formula :	C₉H₉BrO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GKNCPTLOPRDYMH-UHFFFAOYSA-N
M.W :	229.07	Pubchem ID :	123440
Synonyms :	2-Bromo-1-(2-methoxyphenyl)ethanone	Chemical Name :	2-Bromo-1-(2-methoxyphenyl)ethanone

Calculated chemistry of [ 31949-21-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.0
TPSA :	26.3 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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.192 mg/ml ; 0.000838 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.353 mg/ml ; 0.00154 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0419 mg/ml ; 0.000183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Safety of [ 31949-21-0 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 31949-21-0 ]

* 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 [ 31949-21-0 ]
Downstream synthetic route of [ 31949-21-0 ]

[ 31949-21-0 ] Synthesis Path-Upstream 1~1

1
[ 31949-21-0 ]
[ 34589-97-4 ]

Yield	Reaction Conditions	Operation in experiment
88%	Stage #1: With hexamethylenetetramine In diethyl ether at 20℃; for 12 h; Stage #2: With hydrogenchloride; water In ethanol for 3 h; Reflux	General procedure: To a stirred solution of 2-methoxyphenacyl bromide (7a)/phenacyl bromide (7b) (1 mmol, 1 equiv) in diethyl ether (13 mL) was added hexamethylenetetramine (1 mmol, 1 equiv) all at once and the mixture was stirred for 12 h at room temperature (solid formation observed). The resulting solid was filtered, washed with diethyl ether (15 mL), and dried under reduced pressure to afford the quaternary salt, which was next placed in a two-necked round-bottomed flask fitted with reflux condenser and EtOH (22 mL) was added to it. Concentrated HCl (0.6 mL) was added to it and the mixture was refluxed for 3 h (solid formed). After cooling to room temperature, the solid was filtered, washed with EtOH (20 mL), and dried under vacuum to afford pure 2- methoxybenzoylmethylammonium chloride (8a)/benzoylmethylammonium chloride (8b) salt. 2-Amino-1-(2-methoxyphenyl)ethanone hydrochloride (8a): Yield: 88percent; brown solid; mp 102–104C; 1 H NMR (300 MHz, CDCl3): δ 7.26 (1H, d, J = 8.7 Hz), 7.11 (1H, t, J = 7.2 Hz), 4.33 (2H, q, J = 5.4 Hz), 3.94 (3H, s); 13C NMR (75 MHz, CDCl3): δ 192.1, 159.6, 135.9, 130.0, 120.7, 112.9, 56.1, 48.7.
88%	Stage #1: With hexamethylenetetramine In diethyl ether at 20℃; for 12 h; Stage #2: With hydrogenchloride In ethanol; water for 3 h; Reflux	General procedure: Hexamethylenetetramine (1 mmol, 1 equivalent) was added to a stirred solution of 2-methoxyphenacyl bromide (compound 7a) / phenacyl bromide (compound 7b) (1 mmol, 1 equiv.) In diethyl ether And the mixture was stirred at room temperature for 12 hours (solid formation). The resulting solid was filtered, washed with diethyl ether (15 mL) and dried under reduced pressure to obtain quaternary salt, which was then placed in a 2-neck round bottom flask equipped with a reflux condenser and EtOH (22 mL) was added. After cooling to room temperature, the solid was filtered off, washed with EtOH (20 mL) and dried under vacuum to give the pure 2-methoxybenzoylmethylammonium chloride (compound 8a) / benzoylmethylammonium chloride (compound 8b) salt.
88%	Stage #1: With hexamethylenetetramine In diethyl ether at 20℃; for 12 h; Stage #2: With hydrogenchloride In ethanol; water for 3 h; Reflux	General procedure: To the mixture was added diethyl ether (13 mL)2-methoxyphenacyl bromide (compound 7a) / phenacyl bromide (compound 7b)Was added hexamethylenetetramine (1 mmol, 1 equiv) to a solution (1 mmol, 1 equiv.),Was added in one portion, and the mixture was stirred at room temperature for 12 hours (solid formation).The resulting solid was filtered, washed with diethyl ether (15 mL) and dried under reduced pressure to give a quaternary salt,Was placed in a two-neck round bottom flask equipped with a reflux condenser and EtOH (22 mL) was added.Cool to room temperature,The solid was filtered, washed with EtOH (20 mL) and dried under vacuum to give the pure 2-methoxybenzoylmethylammonium chloride (Compound 8a) / benzoylmethylammonium chloride (Compound 8b) salt.

Reference： [1] Bulletin of the Korean Chemical Society, 2017, vol. 38, # 12, p. 1481 - 1485
[2] Patent: KR101916106, 2018, B1, . Location in patent: Paragraph 0060; 0070-0073
[3] Patent: KR101926612, 2018, B1, . Location in patent: Paragraph 0023; 0033; 0034; 0036
[4] Patent: WO2008/145398, 2008, A1,

[ 31949-21-0 ] Synthesis Path-Downstream 1~5

1
[ 31949-21-0 ]
[ 141-52-6 ]
[ 57508-48-2 ]
[ 173458-96-3 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol;	Step 10.1: 2-Amino-3-ethoxycarbonyl-5-(2-methoxy-phenyl)-1H-pyrrole Analogously to Step 8.1, 14.5 g (87 mmol) of 2-amidino-acetic acid ethyl ester hydrochloride in 150 ml of abs. ethanol are reacted with 5.9 g (87 mmol) of sodium ethanolate and 10.3 g (44 mmol) of 2-bromo-1-(2-methoxy-phenyl)-ethan-1-one (2-bromo-2'-methoxy-acetophenone; Aldrich; Milwaukee/USA) to form the title compound; m.p.: 128 C.; TLC-Rf =0.25 (hexane/ethyl acetate [2:1]).

Reference： [1]Patent: US6140332,2000,A

2
[ 30748-47-1 ]
[ 31949-21-0 ]
1-(6-(2-methoxyphenyl)-3-methylimidazo[2,1-b]thiazol-2-yl)ethanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
94%	With polyethylene glycol (PEG-400); In water; for 0.1h;Microwave irradiation; Green chemistry;	To stirred solution of polyethylene glycol (PEG-400) (2 mL) in water (2 mL) were added 1-(2-amino-4-methylthiazol-5-yl)ethanone (2 mmol)/ethyl 2-amino-4-methylthiazole-5-carboxylate (2 mmol) and α-bromo aralkyl ketones (phenacyl bromides) (2 mmol), and the mixture was heated at 90 C or subject to microwave irradiation at 300 W, until reaction completion as indicated by TLC. After reaction completion, the reaction mixture was cooled at room temperature, and the solid product formed was collected by filtration, washed with water, and recrystallized from ethanol to give pure product. The recovered PEG with water was reused for five further cycles.

Reference： [1]Research on Chemical Intermediates,2017,vol. 43,p. 6207 - 6231

3
[ 7210-76-6 ]
[ 31949-21-0 ]
ethyl 6-(2-methoxyphenyl)-3-methylimidazo[2,1-b]thiazole-2-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
93%	With polyethylene glycol (PEG-400); In water; for 0.116667h;Microwave irradiation; Green chemistry;	To stirred solution of polyethylene glycol (PEG-400) (2 mL) in water (2 mL) were added 1-(2-amino-4-methylthiazol-5-yl)ethanone (2 mmol)/ethyl 2-amino-4-methylthiazole-5-carboxylate (2 mmol) and α-bromo aralkyl ketones (phenacyl bromides) (2 mmol), and the mixture was heated at 90 C or subject to microwave irradiation at 300 W, until reaction completion as indicated by TLC. After reaction completion, the reaction mixture was cooled at room temperature, and the solid product formed was collected by filtration, washed with water, and recrystallized from ethanol to give pure product. The recovered PEG with water was reused for five further cycles.

Reference： [1]Research on Chemical Intermediates,2017,vol. 43,p. 6207 - 6231

4
[ 31949-21-0 ]
[ 34589-97-4 ]

Yield	Reaction Conditions	Operation in experiment
88%		General procedure: To a stirred solution of 2-methoxyphenacyl bromide (7a)/phenacyl bromide (7b) (1 mmol, 1 equiv) in diethyl ether (13 mL) was added hexamethylenetetramine (1 mmol, 1 equiv) all at once and the mixture was stirred for 12 h at room temperature (solid formation observed). The resulting solid was filtered, washed with diethyl ether (15 mL), and dried under reduced pressure to afford the quaternary salt, which was next placed in a two-necked round-bottomed flask fitted with reflux condenser and EtOH (22 mL) was added to it. Concentrated HCl (0.6 mL) was added to it and the mixture was refluxed for 3 h (solid formed). After cooling to room temperature, the solid was filtered, washed with EtOH (20 mL), and dried under vacuum to afford pure 2- methoxybenzoylmethylammonium chloride (8a)/benzoylmethylammonium chloride (8b) salt. 2-Amino-1-(2-methoxyphenyl)ethanone hydrochloride (8a): Yield: 88%; brown solid; mp 102-104C; 1 H NMR (300 MHz, CDCl3): delta 7.26 (1H, d, J = 8.7 Hz), 7.11 (1H, t, J = 7.2 Hz), 4.33 (2H, q, J = 5.4 Hz), 3.94 (3H, s); 13C NMR (75 MHz, CDCl3): delta 192.1, 159.6, 135.9, 130.0, 120.7, 112.9, 56.1, 48.7.
88%		General procedure: Hexamethylenetetramine (1 mmol, 1 equivalent) was added to a stirred solution of 2-methoxyphenacyl bromide (compound 7a) / phenacyl bromide (compound 7b) (1 mmol, 1 equiv.) In diethyl ether And the mixture was stirred at room temperature for 12 hours (solid formation). The resulting solid was filtered, washed with diethyl ether (15 mL) and dried under reduced pressure to obtain quaternary salt, which was then placed in a 2-neck round bottom flask equipped with a reflux condenser and EtOH (22 mL) was added. After cooling to room temperature, the solid was filtered off, washed with EtOH (20 mL) and dried under vacuum to give the pure 2-methoxybenzoylmethylammonium chloride (compound 8a) / benzoylmethylammonium chloride (compound 8b) salt.
88%		General procedure: To the mixture was added diethyl ether (13 mL)2-methoxyphenacyl bromide (compound 7a) / phenacyl bromide (compound 7b)Was added hexamethylenetetramine (1 mmol, 1 equiv) to a solution (1 mmol, 1 equiv.),Was added in one portion, and the mixture was stirred at room temperature for 12 hours (solid formation).The resulting solid was filtered, washed with diethyl ether (15 mL) and dried under reduced pressure to give a quaternary salt,Was placed in a two-neck round bottom flask equipped with a reflux condenser and EtOH (22 mL) was added.Cool to room temperature,The solid was filtered, washed with EtOH (20 mL) and dried under vacuum to give the pure 2-methoxybenzoylmethylammonium chloride (Compound 8a) / benzoylmethylammonium chloride (Compound 8b) salt.

Reference： [1]Bulletin of the Korean Chemical Society,2017,vol. 38,p. 1481 - 1485
[2]Patent: KR101916106,2018,B1 .Location in patent: Paragraph 0060; 0070-0073
[3]Patent: KR101926612,2018,B1 .Location in patent: Paragraph 0023; 0033; 0034; 0036
[4]Advanced synthesis and catalysis,2020
[5]Patent: WO2008/145398,2008,A1

5
[ 214834-18-1 ]
[ 31949-21-0 ]
[ 927020-14-2 ]

Yield	Reaction Conditions	Operation in experiment
92%	In ethanol; at 90℃; for 2h;	A mixture of 150 mg 2-bromo-1-(2-methoxyphenyl)ethan-1 -one (655 pmol) and 160 mg tert- butyl 4-carbamothioylpiperidine-1 -carboxylate (655 pmol) in 2 ml. of ethanol were stirred for 2 h at 90C. The reaction mixture was cooled to room te mperature, the solvent was evaporated and the crude product was purified by RP-HPLC. The product was obtained in 92% yield (197 mg).1H NMR (400 MHz, DMSO-d6) d ppm 1.81 - 1 .97 (m, 2 H) 2.22 (br dd, 2 H) 3.02 (td, 2 H) 3.29 -3.45 (m, 3 H) 3.92 (s, 3 H) 7.04 (td, 1 H) 7.14 (dd, 1 H) 7.34 (ddd, 1 H) 7.99 (s, 1 H) 8.13 (dd, 1H).

Reference： [1]Patent: WO2021/105117,2021,A1 .Location in patent: Page/Page column 326-327

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Technical Information

• Alkyl Halide Occurrence • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Bucherer-Bergs Reaction • Clemmensen Reduction • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Fischer Indole Synthesis • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Henry Nitroaldol Reaction • Hiyama Cross-Coupling Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Lawesson's Reagent • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Nomenclature of Ethers • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Preparation of Ethers • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Dihalides • Reactions of Ethers • Reformatsky Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Stille Coupling • Stobbe Condensation • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Tebbe Olefination • Ugi Reaction • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction

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P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
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

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. 31949-21-0 ] {[proInfo.proName]}

Quality Control of [ 31949-21-0 ]

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[ 31949-21-0 ] Synthesis Path-Upstream 1~1

[ 31949-21-0 ] Synthesis Path-Downstream 1~5

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Aryls

Bromides

Ethers

Ketones

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[ 31949-21-0 ]