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423165-07-5

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423165-07-5 Structure

423165-07-5 Structure
IdentificationBack Directory
[Name]

(1R,3s,5S)-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
[CAS]

423165-07-5
[Synonyms]

UK 408027
Maraviroc Intermediate 2
Maraviroc interMediate(Tropinone)
(1R,3s,5S)-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-...
Des[1-(4,4-difluorocyclohexanecarboxamido)-1-phenylpropyl] Maraviroc
3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
exo-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-exo-8-azabicyclo[3.2.1]octane
(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
(3-exo)-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octane
(1R,3s,5S)-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
(3-Exo)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl] -8-Azabicyclo[3.2.1]octane
(1R,3s,5S)-rel-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
8-Azabicyclo[3,2,1]octane3-[3-methyl-5-(1-methlethyl)-4H-1,2,4-triazol-4-yl]-, (3-exo)-
8-Azabicyclo[3.2.1]octane, 3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-, (3-exo)-
(3-exo)-3-[3-Methyl-5-(prop-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octane, 4-[(3-exo)-8-Azabicyclo[3.2.1]oct-3-yl]-3-isopropyl-5-methyl-4H-1,2,4-triazole
[EINECS(EC#)]

1533716-785-6
[Molecular Formula]

C13H22N4
[MDL Number]

MFCD12912695
[MOL File]

423165-07-5.mol
[Molecular Weight]

234.35
Chemical PropertiesBack Directory
[Melting point ]

117 ºC
[Boiling point ]

402.4±55.0 °C(Predicted)
[density ]

1.31
[storage temp. ]

Keep in dark place,Inert atmosphere,2-8°C
[solubility ]

Chloroform
[form ]

Solid
[pka]

10.71±0.40(Predicted)
[color ]

Off-White to Pale Yellow
[InChI]

InChI=1/C13H22N4/c1-8(2)13-16-15-9(3)17(13)12-6-10-4-5-11(7-12)14-10/h8,10-12,14H,4-7H2,1-3H3/t10-,11+,12-
[InChIKey]

CEIRCCADSFHOQD-ZSBIGDGJNA-N
[SMILES]

C(C1=NN=C(C)N1[C@@H]1C[C@H]2CC[C@H](N2)C1)(C)C |&1:7,9,12,r|
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H332-H335
[Precautionary statements ]

P261-P280-P305+P351+P338
[HS Code ]

2933592000
Hazard InformationBack Directory
[Chemical Properties]

Off-White to Pale Yellow Solid
[Uses]

A metabolite of Maraviroc
[Synthesis]

 A solution of 8-benzyl-3-(3-isopropyl-5-methyl-[1,2,4]triazol-4-yl)-8-aza-bicyclo[3.2.1]octane (2.0 g, 6.17 mmol) in methanol (30 mL) was treated with 10% palladium on carbon (0.25 g) under a hydrogen atmosphere (50 psi) at ambient temperature, overnight. The mixture was filtered through a pad of Celite and the filtrate was concentrated to give (1R,3s,5S)-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane. Yield: 1.36 g (94%).
(1R,3s,5S)-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
[References]

[1] Patent: WO2008/63600, 2008, A2. Location in patent: Page/Page column 11-12; 28
[2] Patent: US2008/146605, 2008, A1. Location in patent: Page/Page column 41
[3] Patent: US2011/251192, 2011, A1. Location in patent: Page/Page column 21
Spectrum DetailBack Directory
[Spectrum Detail]

(1R,3s,5S)-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane(423165-07-5)1HNMR
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