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1256387-74-2

1256387-74-2 Structure

1256387-74-2 Structure
IdentificationBack 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 PropertiesBack 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
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H302
[Precautionary statements ]

P264-P270-P301+P312-P330-P501
Spectrum DetailBack Directory
[Spectrum Detail]

2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 3-(6-broMo-1H-benziMidazol-2-yl)-, 1,1-diMethylethyl ester,(1R,3S,4S)-(1256387-74-2)1HNMR
Hazard InformationBack Directory
[Synthesis]

2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 3-[[(2-aMino-4-broMophenyl)aMino]carbonyl]-, 1,1-diMethylethyl ester, (1R,3S,4S)-

1256387-73-1

2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 3-(6-broMo-1H-benziMidazol-2-yl)-, 1,1-diMethylethyl ester,(1R,3S,4S)-

1256387-74-2

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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