- 394734-77-11,2-Pyrrolidinedicarboxylicacid, 4-cyclohexyl-, 1-(1,1-dimethylethyl) ester, (2S,4S)-
- 394735-17-2Cyclobutanepropanoicacid, a-amino-, ethyl ester
- 394735-22-9(2-Carbamoyl-1-cyclobutylmethyl-2-hydroxy-ethyl)-carbamic acid tert-butyl ester
- 39475-55-3diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-λ5-phosphane
- 3947-62-4β-D-Glucopyranose,2,3,4,6-tetraacetate
- 39478-78-9Benzenamine,5-bromo-2-methyl-
- 39482-87-6Silanamine,N-[dimethyl(3,3,3-trifluoropropyl)silyl]-1,1-dimethyl-1-(3,3,3-trifluoropropyl)-
- 39483-74-4Bismuthine, trichloro-,monohydrate (9CI)
- 39489-77-5Phenol,2,4-dichloro-5-nitro-
- 39489-79-7Phenol,5-amino-2,4-dichloro-
Hot Products
- 104987-11-3Tacrolimus
- 141-53-7Sodium formate
- 8001-54-5Quaternary ammonium compounds, alkylbenzyldimethyl, chlorides
- 9003-39-8Povidone
- 10161-34-9Trenbolone acetate
- 402957-28-2Telaprevir
- 68-19-9Cyanocobalamin
- 7631-86-9Silicon dioxide
- 302-79-4Tretinoin
- 77-92-9Citric acid
|
Basic Information |
|
Post buying leads |
|
Suppliers |
| Name |
Boceprevir |
EINECS | 800-043-2 |
| CAS No. | 394730-60-0 | Density | 1.162 g/cm3 |
| PSA | 150.70000 | LogP | 3.52210 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C27H45N5O5 | Boiling Point | N/A |
| Molecular Weight | 519.685 | Flash Point | N/A |
| Transport Information | N/A | Appearance | white powder |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
(1R,2S,5S)-N-(4-Amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(t |
Boceprevir Synthetic route
- 394735-28-5
(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-((S)-2-(3-(tert-butyl)ureido)-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicylo[3.1.0]-hexane-2-carboxamide
- 394730-60-0
boceprevir
| Conditions | Yield |
|---|---|
| Stage #1: (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-((S)-2-(3-(tert-butyl)ureido)-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicylo[3.1.0]-hexane-2-carboxamide With sodium hypochlorite solution; sodium acetate; potassium bromide; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical In tert-butyl methyl ether at 10 - 20℃; Stage #2: With water; acetic acid In tert-butyl methyl ether for 2.25h; Stage #3: With sodium hypochlorite solution; ascorbic acid Product distribution / selectivity; more than 3 stages; | 94% |
| With sodium permanganate; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; acetic acid In tert-butyl methyl ether; water at 12℃; | 91% |
| With Dess-Martin periodane In ethyl acetate at 5 - 18℃; for 5.25h; Reagent/catalyst; | 40% |
- 817170-37-9
C27H46N5O8S(1-)*Na(1+)
- 394730-60-0
boceprevir
| Conditions | Yield |
|---|---|
| With Oxone In tert-butyl methyl ether; water at 25℃; for 1h; Purification / work up; | 94% |
| With dipotassium peroxodisulfate In tert-butyl methyl ether; water at 25℃; for 0.75h; Purification / work up; | 88% |
| With sodium chloride In tert-butyl methyl ether; water at 30℃; for 0.5h; Purification / work up; | 84% |
| With Glyoxilic acid In water at 8 - 25℃; for 4h; Purification / work up; | 65% |
| With sodium glyoxylate In water at 8 - 25℃; for 4.33333h; Purification / work up; | 52% |
- 816444-90-3
(1R,2S,5S)-3-((S)-2-(3-tert-butylureido)-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
- 817169-86-1
C8H14N2O2*ClH
A
- 394730-60-0
boceprevir
B
- 3651-67-0
N-methylmorpholine hydrochloride
| Conditions | Yield |
|---|---|
| With 4-methyl-morpholine; isobutyl chloroformate In ethyl acetate at 0 - 10℃; for 1h; | A 90% B n/a |
- 816444-90-3
(1R,2S,5S)-3-((S)-2-(3-tert-butylureido)-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
- 817169-86-1
C8H14N2O2*ClH
- 394730-60-0
boceprevir
| Conditions | Yield |
|---|---|
| With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In acetonitrile at 15 - 20℃; for 1h; | 85% |
- 394735-19-4
(2-cyclobutyl-1-formylethyl)carbamic acid tert-butyl ester
- 394730-60-0
boceprevir
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: Et3N / CH2Cl2 / 12 h / 20 °C 2: H2O2; LiOH / methanol / 3 h / 0 °C 3: HCl / dioxane / 2 h / 20 °C 4: EDCI; HOOBt; N-methylmorpholine / dimethylformamide; CH2Cl2 / 48 h / -20 °C 5: dichloroacetic acid; EDCI; DMSO / toluene / 4 h / 20 °C View Scheme | |
| Multi-step reaction with 8 steps 1: Et3N / CH2Cl2 / 12 h / 20 °C 2: HCl / 24 h / Heating 3: Et3N / CH2Cl2 / 20 °C 4: LiOH*H2O / tetrahydrofuran; H2O / 2 h / 20 °C 5: NH4Cl; EDCI; HOOBt / NMM / CH2Cl2; dimethylformamide / 72 h / 20 °C 6: HCl / dioxane / 2 h / 20 °C 7: EDCI; HOOBt; N-methylmorpholine / dimethylformamide; CH2Cl2 / 48 h / -20 °C 8: dichloroacetic acid; EDCI; DMSO / toluene / 4 h / 20 °C View Scheme |
- 394735-20-7
(2-cyano-1-cyclobutylmethyl-2-hydroxyethyl)carbamic acid tert-butyl ester
- 394730-60-0
boceprevir
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: H2O2; LiOH / methanol / 3 h / 0 °C 2: HCl / dioxane / 2 h / 20 °C 3: EDCI; HOOBt; N-methylmorpholine / dimethylformamide; CH2Cl2 / 48 h / -20 °C 4: dichloroacetic acid; EDCI; DMSO / toluene / 4 h / 20 °C View Scheme | |
| Multi-step reaction with 7 steps 1: HCl / 24 h / Heating 2: Et3N / CH2Cl2 / 20 °C 3: LiOH*H2O / tetrahydrofuran; H2O / 2 h / 20 °C 4: NH4Cl; EDCI; HOOBt / NMM / CH2Cl2; dimethylformamide / 72 h / 20 °C 5: HCl / dioxane / 2 h / 20 °C 6: EDCI; HOOBt; N-methylmorpholine / dimethylformamide; CH2Cl2 / 48 h / -20 °C 7: dichloroacetic acid; EDCI; DMSO / toluene / 4 h / 20 °C View Scheme |
- 565456-75-9
2-(tert-butoxycarbonylamino)-3-cyclobutylpropanoic acid
- 394730-60-0
boceprevir
| Conditions | Yield |
|---|---|
| Multi-step reaction with 7 steps 1: 15.0 g / BOP; N-methylmorpholine / CH2Cl2 / 16 h / 20 °C 2: 14 g / LiAlH4 / tetrahydrofuran / 1 h / 20 °C 3: Et3N / CH2Cl2 / 12 h / 20 °C 4: H2O2; LiOH / methanol / 3 h / 0 °C 5: HCl / dioxane / 2 h / 20 °C 6: EDCI; HOOBt; N-methylmorpholine / dimethylformamide; CH2Cl2 / 48 h / -20 °C 7: dichloroacetic acid; EDCI; DMSO / toluene / 4 h / 20 °C View Scheme | |
| Multi-step reaction with 10 steps 1: 15.0 g / BOP; N-methylmorpholine / CH2Cl2 / 16 h / 20 °C 2: 14 g / LiAlH4 / tetrahydrofuran / 1 h / 20 °C 3: Et3N / CH2Cl2 / 12 h / 20 °C 4: HCl / 24 h / Heating 5: Et3N / CH2Cl2 / 20 °C 6: LiOH*H2O / tetrahydrofuran; H2O / 2 h / 20 °C 7: NH4Cl; EDCI; HOOBt / NMM / CH2Cl2; dimethylformamide / 72 h / 20 °C 8: HCl / dioxane / 2 h / 20 °C 9: EDCI; HOOBt; N-methylmorpholine / dimethylformamide; CH2Cl2 / 48 h / -20 °C 10: dichloroacetic acid; EDCI; DMSO / toluene / 4 h / 20 °C View Scheme |
- 394735-18-3
tert-butyl 3-cyclobutyl-1-(methoxy(methyl)amino)-1-oxopropan-2-ylcarbamate
- 394730-60-0
boceprevir
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1: 14 g / LiAlH4 / tetrahydrofuran / 1 h / 20 °C 2: Et3N / CH2Cl2 / 12 h / 20 °C 3: H2O2; LiOH / methanol / 3 h / 0 °C 4: HCl / dioxane / 2 h / 20 °C 5: EDCI; HOOBt; N-methylmorpholine / dimethylformamide; CH2Cl2 / 48 h / -20 °C 6: dichloroacetic acid; EDCI; DMSO / toluene / 4 h / 20 °C View Scheme | |
| Multi-step reaction with 9 steps 1: 14 g / LiAlH4 / tetrahydrofuran / 1 h / 20 °C 2: Et3N / CH2Cl2 / 12 h / 20 °C 3: HCl / 24 h / Heating 4: Et3N / CH2Cl2 / 20 °C 5: LiOH*H2O / tetrahydrofuran; H2O / 2 h / 20 °C 6: NH4Cl; EDCI; HOOBt / NMM / CH2Cl2; dimethylformamide / 72 h / 20 °C 7: HCl / dioxane / 2 h / 20 °C 8: EDCI; HOOBt; N-methylmorpholine / dimethylformamide; CH2Cl2 / 48 h / -20 °C 9: dichloroacetic acid; EDCI; DMSO / toluene / 4 h / 20 °C View Scheme |
- 394735-21-8
methyl 3-tert-butoxycarbonylamino-4-cyclobutyl-2-hydroxybutyrate
- 394730-60-0
boceprevir
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: LiOH*H2O / tetrahydrofuran; H2O / 2 h / 20 °C 2: NH4Cl; EDCI; HOOBt / NMM / CH2Cl2; dimethylformamide / 72 h / 20 °C 3: HCl / dioxane / 2 h / 20 °C 4: EDCI; HOOBt; N-methylmorpholine / dimethylformamide; CH2Cl2 / 48 h / -20 °C 5: dichloroacetic acid; EDCI; DMSO / toluene / 4 h / 20 °C View Scheme |
- 864765-28-6
3-(tert-butoxycarbonylamino)-4-cyclobutyl-2-hydroxybutanoic acid
- 394730-60-0
boceprevir
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: NH4Cl; EDCI; HOOBt / NMM / CH2Cl2; dimethylformamide / 72 h / 20 °C 2: HCl / dioxane / 2 h / 20 °C 3: EDCI; HOOBt; N-methylmorpholine / dimethylformamide; CH2Cl2 / 48 h / -20 °C 4: dichloroacetic acid; EDCI; DMSO / toluene / 4 h / 20 °C View Scheme |
Boceprevir Specification
The CAS registry number of Boceprevir is 394730-60-0. The systematic name is (1R,2S,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide. In addition, the molecular formula is C27H45N5O5 and the molecular weight is 519.68. It should be stored in a cool and dry place. And it is a protease inhibitor used as a treatment for hepatitis C genotype 1. In addition, it belongs to the class of APIs.
Physical properties about Boceprevir are: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 2.05; (4)ACD/LogD (pH 7.4): 2.05; (5)ACD/BCF (pH 5.5): 21.32; (6)ACD/BCF (pH 7.4): 21.32; (7)ACD/KOC (pH 5.5): 310.81; (8)ACD/KOC (pH 7.4): 310.81; (9)#H bond acceptors: 10; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 101.55 Å2; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 138.72 cm3; (15)Molar Volume: 446.8 cm3; (16)Polarizability: 54.99×10-24cm3; (17)Surface Tension: 46.4 dyne/cm; (18)Density: 1.162 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N3[C@H](C(=O)NC(C(=O)C(=O)N)CC1CCC1)[C@H]2C(C)([C@H]2C3)C)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C
(2)InChI: InChI=1/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1
(3)InChIKey: LHHCSNFAOIFYRV-DOVBMPENBP
What can I do for you?
Get Best Price
