Identification | Back Directory | [Name]
2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 3-(6-broMo-1H-benziMidazol-2-yl)-, 1,1-diMethylethyl ester,(1R,3S,4S)- | [CAS]
1256387-74-2 | [Synonyms]
PLD-74-2 Dipavir intermediate Ledipasvir Impurity 8 Ledipasvir side chain 2 Ledipasvir interMediates Ledipasvir Intermediate 06 Benzenesulfonicacid,4-methyl-,3-methylpropylester (1R,3S,4S)-3-(6-Bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2... (IR,35,4S)-3-(6-Bromo-IH-benzimidazol-2-yl)-2-azabicyclo[2.2.1lheptane-2-c Carbamicacid,[(1S,3R)-3-(aminomethyl)cyclop
entyl]-,1,1-dimethylethylester(13CI) tert-butyl(1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate tert-butyl (1S,2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-3-azabicyclo[2.2.1]heptane-3-carboxylate tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate (1R,3S,4S)-tert-butyl 3-(6-broMo-1H-benzo[d]iMidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate (1R,3S,4S)-tert-butyl 3-(6-broMo-1Hbenzo[d]iMidazol-2-yl)-2-azabicyclo[2,2,1] heptanes-2-carboxylate (1R,3S,4S)-3-(6-Bromo-1Hbenzimidazol-2-yl)-2-azabicyclo[2,2,1]heptane--2-carboxylic acid-1,1-dimethylethyleste (1R,3S4S)-3(6-Bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1] heptane-2-carboxylic acid 1,1-dimehylethyl ester (1R,3S,4S)-tert-butyl 3-(6-broMo-1H-benzo[d]iMidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate1256387-74-2 (1R,3S,4S)-3-(6-Bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic acid 1,1-dimethylethyl ester 2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 3-(6-broMo-1H-benziMidazol-2-yl)-, 1,1-diMethylethyl ester,(1R,3S,4S)- 2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 3-(6-broMo-1H-benziMidazol-2-yl)-, 1,1-diMethylethyl ester,(1R,3S,4S)- 1 2-Azabicyclo[2.2.1]heptane-2-carboxylicacid,3-(6-broMChemicalbooko-1H-benziMidazol-2-yl)-,1,1-diMethylethylester,(1R,3S,4S)- 2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 3-(6-broMo-1H-benziMidazol-2-yl)-, 1,1-diMethylethyl ester,(1R,3S,4S)- ISO 9001:2015 REACH | [EINECS(EC#)]
800-428-5 | [Molecular Formula]
C18H22BrN3O2 | [MDL Number]
MFCD28386937 | [MOL File]
1256387-74-2.mol | [Molecular Weight]
392.29 |
Chemical Properties | Back Directory | [Boiling point ]
554.3±30.0 °C(Predicted) | [density ]
1.455±0.06 g/cm3(Predicted) | [storage temp. ]
Sealed in dry,2-8°C | [pka]
10.68±0.10(Predicted) | [Appearance]
White to yellow Solid | [InChI]
InChI=1S/C18H22BrN3O2/c1-18(2,3)24-17(23)22-12-6-4-10(8-12)15(22)16-20-13-7-5-11(19)9-14(13)21-16/h5,7,9-10,12,15H,4,6,8H2,1-3H3,(H,20,21)/t10-,12+,15-/m0/s1 | [InChIKey]
IODPTNKFQCJTSI-NVBFEUDRSA-N | [SMILES]
[C@]12([H])C[C@]([H])(CC1)[C@@H](C1NC3=CC(Br)=CC=C3N=1)N2C(OC(C)(C)C)=O |
Hazard Information | Back Directory | [Synthesis]
General procedure for the synthesis of tert-butyl (1R,3S,4S)-3-[(2-amino-4-bromophenyl)carbamoyl]methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate from (1R,3S,4S)-3-(6-bromo-1H-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate:
1. 3-[(2-amino-4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester (617) was dissolved in ethanol, placed in a sealed tube and heated at 130 °C overnight, then warmed to 170 °C and continued to heat for 3 days. The reaction was monitored by LC-MS, showing the generation of a mixture of the target product and the Boc protecting group cleavage product (in a ratio of about 1:1).
2. Upon completion of the reaction, the reaction mixture was concentrated and then dissolved in hydrochloric acid.
3. di-tert-butyl dicarbonate (0.6 eq.) was added to the solution and the reaction mixture was stirred overnight at room temperature.
4. The reaction mixture was concentrated and purified by fast column chromatography (silica gel as stationary phase, eluent 20% to 80% ethyl acetate/hexane gradient) to afford the target product (1R,3S,4S)-tert-butyl 3-(6-bromo-1H-benzo[d]imidazol-2-yl)-2- azabicyclo[2.2.1]heptane-2- carboxylate (618, 0.383 g, yield 72%) as an orange foamy solid. | [References]
[1] Patent: WO2013/40492, 2013, A2. Location in patent: Page/Page column 91 [2] Journal of Medicinal Chemistry, 2014, vol. 57, # 5, p. 2033 - 2046 |
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