CAS No.218600-44-3,Bardoxolone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	218600-44-3
Name:	Bardoxolone
Article Data:	8

Formula:	C₃₁H₄₁NO₄
Molecular Weight:	491.671
Synonyms:	(4aS,6aR,6bS,8aS,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid;
Density:	1.18g/cm³
Melting Point:	180-182 °C
Boiling Point:	632.9°Cat760mmHg
Flash Point:	336.6°C
PSA:	95.23000
LogP:	6.29058

Synthetic route

: 218600-53-4
bardoxolone methyl

: 218600-44-3
bardoxolone

Conditions

Conditions	Yield
With lithium iodide In N,N-dimethyl-formamide	71%
With lithium iodide In N,N-dimethyl-formamide	71%
With lithium iodide In N,N-dimethyl-formamide at 153℃; for 12h; Inert atmosphere;	70.3%
With lithium iodide In N,N-dimethyl-formamide for 4h; Heating;	68%
With lithium iodide In N,N-dimethyl-formamide Inert atmosphere; Reflux;	44%

: 915710-94-0, 1244059-91-3, 1165931-54-3
tert‐butyl N‐[2‐(N‐hydroxycarbamimidoyl)ethyl]carbamate

: 443104-14-1
2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oic acid chloride

A: C39H54N4O5

B: 218600-44-3
bardoxolone

Conditions

Conditions	Yield
Stage #1: tert‐butyl N‐[2‐(N‐hydroxycarbamimidoyl)ethyl]carbamate; 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oic acid chloride With triethylamine In dichloromethane at 20℃; for 2h; Inert atmosphere; Stage #2: With tetra(n-butyl)ammonium hydroxide In tetrahydrofuran; water at 20℃; for 5h; Inert atmosphere;	A 45% B n/a

...Expand

: 915710-94-0, 1244059-91-3, 1165931-54-3
tert‐butyl N‐[2‐(N‐hydroxycarbamimidoyl)ethyl]carbamate

: 443104-14-1
2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oic acid chloride

A: C39H56N4O6

B: 218600-44-3
bardoxolone

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 20℃; for 2h; Inert atmosphere;

...Expand

: 67015-15-0
3-methoxypropionamidoxime hydrochloride

: 443104-14-1
2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oic acid chloride

A: C35H49N3O5

B: 218600-44-3
bardoxolone

Conditions

Conditions	Yield
With triethylamine; trimethylamine In dichloromethane at 20℃; Inert atmosphere;

...Expand

: 65023-20-3
methyl 3β-acetoxy-12-oxoolean-9(11)-en-28-oate

: 218600-44-3
bardoxolone

Conditions

Conditions	Yield
Multi-step reaction with 7 steps 1: 97 percent / methanolic KOH / 0.5 h / Heating 2: 92 percent / Jones reagent / acetone / 0.17 h / 20 °C 3: 99 percent / NaOMe / benzene / 2 h / 20 °C 4: 66 percent / NH2OH*HCl / ethanol; H2O / 1 h / Heating 5: 100 percent / NaOMe / methanol; diethyl ether / 0.75 h / 20 °C 6: 92 percent / DDQ / benzene / 0.5 h / Heating 7: 68 percent / LiI / dimethylformamide / 4 h / Heating View Scheme
Multi-step reaction with 7 steps 1: aq. KOH / methanol 2: CrO3, H2SO4 3: 100 percent / sodium methoxide / benzene 4: 61 percent / NH2OH*HCl / aq. ethanol 5: 100 percent / sodium methoxide / methanol; diethyl ether 6: 1.) phenylselenenyl chloride, 2.) 30 percent aq. H2O2 / 1.) ethyl acetate, 2.) THF 7: 71 percent / LiI / dimethylformamide View Scheme
Multi-step reaction with 6 steps 1: potassium hydroxide; water / methanol 2: sodium methylate / benzene 3: hydroxylamine hydrochloride / water; ethanol 4: sodium methylate / methanol; diethyl ether 5: Phenylselenyl chloride / ethyl acetate 6: lithium iodide / N,N-dimethyl-formamide View Scheme
Multi-step reaction with 5 steps 1.1: potassium hydroxide / methanol / 1 h / Reflux 2.1: chromium(VI) oxide; sulfuric acid / water; acetone / 0 - 20 °C 3.1: lithium diisopropyl amide / tetrahydrofuran; n-heptane; ethylbenzene / 0.33 h / -78 - 20 °C / Inert atmosphere 3.2: 0.08 h / -78 - 20 °C 4.1: 2,3-dicyano-5,6-dichloro-p-benzoquinone / benzene / 0.5 h / Reflux; Inert atmosphere 5.1: lithium iodide / N,N-dimethyl-formamide / Inert atmosphere; Reflux View Scheme

: 218600-50-1
methyl 3,12-dioxoolean-9(11)-en-28-oate

: 218600-44-3
bardoxolone

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 99 percent / NaOMe / benzene / 2 h / 20 °C 2: 66 percent / NH2OH*HCl / ethanol; H2O / 1 h / Heating 3: 100 percent / NaOMe / methanol; diethyl ether / 0.75 h / 20 °C 4: 92 percent / DDQ / benzene / 0.5 h / Heating 5: 68 percent / LiI / dimethylformamide / 4 h / Heating View Scheme
Multi-step reaction with 5 steps 1: 100 percent / sodium methoxide / benzene 2: 61 percent / NH2OH*HCl / aq. ethanol 3: 100 percent / sodium methoxide / methanol; diethyl ether 4: 1.) phenylselenenyl chloride, 2.) 30 percent aq. H2O2 / 1.) ethyl acetate, 2.) THF 5: 71 percent / LiI / dimethylformamide View Scheme
Multi-step reaction with 5 steps 1: sodium methylate / benzene 2: hydroxylamine hydrochloride / water; ethanol 3: sodium methylate / methanol; diethyl ether 4: Phenylselenyl chloride / ethyl acetate 5: lithium iodide / N,N-dimethyl-formamide View Scheme
Multi-step reaction with 3 steps 1.1: lithium diisopropyl amide / tetrahydrofuran; n-heptane; ethylbenzene / 0.33 h / -78 - 20 °C / Inert atmosphere 1.2: 0.08 h / -78 - 20 °C 2.1: 2,3-dicyano-5,6-dichloro-p-benzoquinone / benzene / 0.5 h / Reflux; Inert atmosphere 3.1: lithium iodide / N,N-dimethyl-formamide / Inert atmosphere; Reflux View Scheme

: 65023-19-0
methyl 3β-hydroxy-12-oxoolean-9(11)-en-28-oate

: 218600-44-3
bardoxolone

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: 92 percent / Jones reagent / acetone / 0.17 h / 20 °C 2: 99 percent / NaOMe / benzene / 2 h / 20 °C 3: 66 percent / NH2OH*HCl / ethanol; H2O / 1 h / Heating 4: 100 percent / NaOMe / methanol; diethyl ether / 0.75 h / 20 °C 5: 92 percent / DDQ / benzene / 0.5 h / Heating 6: 68 percent / LiI / dimethylformamide / 4 h / Heating View Scheme
Multi-step reaction with 6 steps 1: CrO3, H2SO4 2: 100 percent / sodium methoxide / benzene 3: 61 percent / NH2OH*HCl / aq. ethanol 4: 100 percent / sodium methoxide / methanol; diethyl ether 5: 1.) phenylselenenyl chloride, 2.) 30 percent aq. H2O2 / 1.) ethyl acetate, 2.) THF 6: 71 percent / LiI / dimethylformamide View Scheme
Multi-step reaction with 4 steps 1.1: chromium(VI) oxide; sulfuric acid / water; acetone / 0 - 20 °C 2.1: lithium diisopropyl amide / tetrahydrofuran; n-heptane; ethylbenzene / 0.33 h / -78 - 20 °C / Inert atmosphere 2.2: 0.08 h / -78 - 20 °C 3.1: 2,3-dicyano-5,6-dichloro-p-benzoquinone / benzene / 0.5 h / Reflux; Inert atmosphere 4.1: lithium iodide / N,N-dimethyl-formamide / Inert atmosphere; Reflux View Scheme

: 218600-52-3
methyl 12-oxoisoxazolo[4,5-b]olean-9(11)-en-28-oate

: 218600-44-3
bardoxolone

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 100 percent / NaOMe / methanol; diethyl ether / 0.75 h / 20 °C 2: 92 percent / DDQ / benzene / 0.5 h / Heating 3: 68 percent / LiI / dimethylformamide / 4 h / Heating View Scheme
Multi-step reaction with 3 steps 1: 100 percent / sodium methoxide / methanol; diethyl ether 2: 1.) phenylselenenyl chloride, 2.) 30 percent aq. H2O2 / 1.) ethyl acetate, 2.) THF 3: 71 percent / LiI / dimethylformamide View Scheme
Multi-step reaction with 3 steps 1: sodium methylate / methanol; diethyl ether 2: Phenylselenyl chloride / ethyl acetate 3: lithium iodide / N,N-dimethyl-formamide View Scheme

: 1309236-68-7
2-cyano-3-hydroxy-12-oxoolean-2(3),9(11)-dien-28-oic acid

: 218600-44-3
bardoxolone

Conditions

Conditions	Yield
With 2,3-dicyano-5,6-dichloro-p-benzoquinone In benzene for 0.25h; Reflux;	91%

: 305818-39-7
methyl 2-hydroxymethylene-3,12-dioxoolean-9(11)-en-28-oate

: 218600-44-3
bardoxolone

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 66 percent / NH2OH*HCl / ethanol; H2O / 1 h / Heating 2: 100 percent / NaOMe / methanol; diethyl ether / 0.75 h / 20 °C 3: 92 percent / DDQ / benzene / 0.5 h / Heating 4: 68 percent / LiI / dimethylformamide / 4 h / Heating View Scheme

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Specification

The 2-Cyano-3,12-dioxooleana-1,9-dien-28-oic acid with the cas number 218600-44-3 is also called CDDO acid. The IUPAC name is (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid. Its molecular formula is C₃₁H₄₁NO₄. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: 5.76; (2)# of Rule of 5 Violations: 1 ; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 84.23Å²; (7)Index of Refraction: 1.574; (8)Molar Refractivity: 136.54 cm³; (9)Molar Volume: 413.4 cm³; (10)Polarizability: 54.13×10^-24cm³; (11)Surface Tension: 51.1 dyne/cm; (12)Enthalpy of Vaporization: 102.11 kJ/mol; (13)Vapour Pressure: 1.2×10^-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4C(\C#N)=C/[C@@]5(/C3=C/C(=O)[C@H]2[C@](CC[C@@]1(C(=O)O)CCC(C)(C)C[C@H]12)(C)[C@]3(C)CC[C@H]5C4(C)C)C
(2)InChI: InChI=1/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1
(3)InChIKey: TXGZJQLMVSIZEI-UQMAOPSPBH