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MLN-2238
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Name

MLN-2238

 EINECS 810-246-8
CAS No. 1072833-77-2 Density 1.306 g/cm3
PSA 98.66000 LogP 2.46780
Solubility N/A Melting Point N/A
Formula C14H19BCl2N2O4 Boiling Point N/A
Molecular Weight 361.033 Flash Point N/A
Transport Information N/A Appearance Solid powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 1072833-77-2 ((R)-1-(2-(2,5-dichlorobenzamido)acetamido)-3-methylbutylboronic acid) Hazard Symbols N/A
Synonyms

(R)-1-(2-(2,5-Dichlorobenzamido)acetamido)-3-methylbutylboronic acid;

Article Data 13

MLN-2238 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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With hydrogenchloride; Dihydroxy-isobutyl-boran In methanol; hexane; water76.5%
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
ConditionsYield
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%

(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
ConditionsYield
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
ConditionsYield
With hydrogenchloride; water In ethyl acetate at 20℃; for 0.5h;
50-79-3

2,5-dichlorobenzoic acid

1072833-77-2

Ixazomib

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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

MLN-2238 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

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