CAS No.1072833-77-2,(R)-1-(2-(2,5-dichlorobenzamido)acetamido)-3-methylbutylboronic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1072833-77-2
Name:	(R)-1-(2-(2,5-dichlorobenzamido)acetamido)-3-methylbutylboronic acid
Article Data:	13

Formula:	C₁₄H₁₉BCl₂N₂O₄
Molecular Weight:	361.033
Synonyms:	(R)-1-(2-(2,5-Dichlorobenzamido)acetamido)-3-methylbutylboronic acid;
EINECS:	810-246-8
Density:	1.306 g/cm³
Appearance:	Solid powder
PSA:	98.66000
LogP:	2.46780

Synthetic route

: 13061-96-6
dihydroxy-methyl-borane

: (R)-2,5-dichloro-N-(2-((3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl)amino)2-oxoethyl)benzamide

: 1072833-77-2
Ixazomib

Conditions

Conditions	Yield
With hydrogenchloride In water; acetone at 20℃;	93%

: 13061-96-6
dihydroxy-methyl-borane

: 1201903-02-7
2,5-dichloro-N-[2-({(1R)-3-methyl-1-[(3aS,4S,6S,7aR)-3a,5,5-trimethylhexa-hydro-2H-4,6-methano-1,3,2-benzodioxaborol-2-yl]butyl}amino)-2-oxoethyl]benzamide

: 1072833-77-2
Ixazomib

Conditions

Conditions	Yield
With hydrogenchloride In water; acetone at 20℃; for 40h;	92%

: 1201903-02-7
2,5-dichloro-N-[2-({(1R)-3-methyl-1-[(3aS,4S,6S,7aR)-3a,5,5-trimethylhexa-hydro-2H-4,6-methano-1,3,2-benzodioxaborol-2-yl]butyl}amino)-2-oxoethyl]benzamide

: 11113-50-1
boric acid

: 1072833-77-2
Ixazomib

Conditions

Conditions	Yield
With hydrogenchloride In di-isopropyl ether at 20℃; for 5h;	86.5%

: 1201903-02-7
2,5-dichloro-N-[2-({(1R)-3-methyl-1-[(3aS,4S,6S,7aR)-3a,5,5-trimethylhexa-hydro-2H-4,6-methano-1,3,2-benzodioxaborol-2-yl]butyl}amino)-2-oxoethyl]benzamide

: 1072833-77-2
Ixazomib

Conditions

Conditions	Yield
With hydrogenchloride; Dihydroxy-isobutyl-boran In methanol; hexane; water	76.5%
With hydrogenchloride; Dihydroxy-isobutyl-boran In methanol; hexane at 20℃;	63%

: 29022-11-5
N-(fluoren-9-ylmethoxycarbonyl)glycine

: C23H27BNO5Pol

: 50-79-3
2,5-dichlorobenzoic acid

: 1072833-77-2
Ixazomib

Conditions

Conditions	Yield
Stage #1: C23H27BNO5Pol With piperidine In N,N-dimethyl-formamide for 0.333333h; 1-glycerol polystyrene resin; Stage #2: N-(fluoren-9-ylmethoxycarbonyl)glycine With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine In dichloromethane; N,N-dimethyl-formamide for 2h; 1-glycerol polystyrene resin; Stage #3: 2,5-dichlorobenzoic acid Further stages;	49%

...Expand

: (R)-2,5-dichloro-N-(2-((3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl)amino)2-oxoethyl)benzamide

: 1072833-77-2
Ixazomib

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: ethyl acetate / 12 h / 120 °C 2: hydrogenchloride; water / ethyl acetate / 0.5 h / 20 °C View Scheme
Stage #1: (R)-2,5-dichloro-N-(2-((3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl)amino)2-oxoethyl)benzamide With boron trichloride In dichloromethane at -78℃; Inert atmosphere; Stage #2: With methanol for 0.166667h;	23.0 mg

: (R)-[N-(2,5-dichlorobenzoyl)glycyl]leucine borate diethanolamine ester

: 1072833-77-2
Ixazomib

Conditions

Conditions	Yield
With hydrogenchloride; water In ethyl acetate at 20℃; for 0.5h;

: 50-79-3
2,5-dichlorobenzoic acid

: 1072833-77-2
Ixazomib

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: benzotriazol-1-ol; dicyclohexyl-carbodiimide / dichloromethane / 0.5 h 1.2: 12 h / 20 °C 2.1: lithium hydroxide; water / tetrahydrofuran / 0.5 h / 20 °C 3.1: benzotriazol-1-ol; dicyclohexyl-carbodiimide; N-ethyl-N,N-diisopropylamine / 20 °C 4.1: ethyl acetate / 12 h / 120 °C 5.1: hydrogenchloride; water / ethyl acetate / 0.5 h / 20 °C View Scheme
Multi-step reaction with 4 steps 1.1: benzotriazol-1-ol / dichloromethane / 0.17 h / -10 °C 1.2: 0.5 h 1.3: 20 °C 2.1: lithium hydroxide monohydrate / methanol; water / 2 h 3.1: benzotriazol-1-ol / dichloromethane / 0.17 h / -10 °C 3.2: 0.5 h 4.1: Dihydroxy-isobutyl-boran; hydrogenchloride / methanol; water; hexane View Scheme
Multi-step reaction with 5 steps 1: acetonitrile / 1 h / 20 °C / Inert atmosphere 2: sodium hydroxide; water / 1 h / 0 - 10 °C 3: acetonitrile / 20 - 30 °C 4: 1 h / 0 - 10 °C 5: hydrogenchloride / di-isopropyl ether / 5 h / 20 °C View Scheme

: (S)-N-(2,5-dichlorobenzoyl)glycine methyl ester

: 1072833-77-2
Ixazomib

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: lithium hydroxide; water / tetrahydrofuran / 0.5 h / 20 °C 2: benzotriazol-1-ol; dicyclohexyl-carbodiimide; N-ethyl-N,N-diisopropylamine / 20 °C 3: ethyl acetate / 12 h / 120 °C 4: hydrogenchloride; water / ethyl acetate / 0.5 h / 20 °C View Scheme
Multi-step reaction with 3 steps 1.1: lithium hydroxide monohydrate / methanol; water / 2 h 2.1: benzotriazol-1-ol / dichloromethane / 0.17 h / -10 °C 2.2: 0.5 h 3.1: Dihydroxy-isobutyl-boran; hydrogenchloride / methanol; water; hexane View Scheme
Multi-step reaction with 3 steps 1: sodium hydroxide / water; acetone / 2 h / 0 °C 2: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / dichloromethane / 3 h / -10 - -5 °C 3: hydrogenchloride / water; acetone / 20 °C View Scheme
Multi-step reaction with 3 steps 1: sodium hydroxide / water; acetone / 2 h / 0 °C 2: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / dichloromethane / 3 h / -10 - -5 °C 3: hydrogenchloride / water; acetone / 40 h / 20 °C View Scheme
Multi-step reaction with 3 steps 1.1: lithium hydroxide monohydrate / methanol; water / 3 h / 20 °C / Cooling with ice 2.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 0.67 h / -5 °C 2.2: 6.67 h / 20 °C 3.1: hydrogenchloride; Dihydroxy-isobutyl-boran / methanol; hexane / 20 °C View Scheme

: 667403-46-5
2-[(2,5-dichlorobenzoyl)amino]acetic acid

: 1072833-77-2
Ixazomib

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: benzotriazol-1-ol; dicyclohexyl-carbodiimide; N-ethyl-N,N-diisopropylamine / 20 °C 2: ethyl acetate / 12 h / 120 °C 3: hydrogenchloride; water / ethyl acetate / 0.5 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1.1: benzotriazol-1-ol / dichloromethane / 0.17 h / -10 °C 1.2: 0.5 h 2.1: Dihydroxy-isobutyl-boran; hydrogenchloride / methanol; water; hexane View Scheme
Multi-step reaction with 3 steps 1: acetonitrile / 20 - 30 °C 2: 1 h / 0 - 10 °C 3: hydrogenchloride / di-isopropyl ether / 5 h / 20 °C View Scheme

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Specification

The MLN-2238, with the CAS registry number of 1072833-77-2, is also known as (R)-1-(2-(2,5-Dichlorobenzamido)acetamido)-3-methylbutylboronic acid. This chemical's molecular formula is C₁₄H₁₉BCl₂N₂O₄. What's more, its systematic name is [(1R)-1-[[2-[(2,5-Dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]boronic acid.

Physical properties about the MLN-2238 are: (1)ACD/LogP: 2.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.31; (4)ACD/LogD (pH 7.4): 2.309; (5)ACD/BCF (pH 5.5): 33.566; (6)ACD/BCF (pH 7.4): 33.457; (7)ACD/KOC (pH 5.5): 430.378; (8)ACD/KOC (pH 7.4): 428.978; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 98.66 Å²; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 87.504 cm³; (15)Molar Volume: 276.372 cm³; (16)Surface Tension: 48.422 dyne/cm; (17)Density: 1.306 g/cm³.

You can still convert the following datas into molecular structure:
(1) SMILES: B([C@H](CC(C)C)NC(=O)CNC(=O)c1cc(ccc1Cl)Cl)(O)O
(2) InChI: InChI=1/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1
(3) InChIKey: MXAYKZJJDUDWDS-LBPRGKRZBV