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HomeProduct name list(1R,3s,5S)-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

  • CAS NO.:423165-07-5
  • Empirical Formula: C13H22N4
  • Molecular Weight: 234.35
  • MDL number: MFCD12912695
  • EINECS: 1533716-785-6
  • SAFETY DATA SHEET (SDS)
  • Update Date: 2023-12-28 18:13:10
(1R,3s,5S)-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane Structural

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

Chemical properties

Off-White to Pale Yellow Solid

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

A metabolite of Maraviroc

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

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

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

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-

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

Signal word Warning
Pictogram(s)
ghs
Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H302:Acute toxicity,oral
H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H332:Acute toxicity,inhalation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

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

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|

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