(3-exo)-8-Benzyl-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane

Basic Information

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CAS Number

423165-13-3

Molecular Formula

C20H28N4

Molecular Weight

324.47 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Melting Point

149 ºC

Boiling Point

481.467°C at 760 mmHg

Flash Point

244.982°C

Refractive Index

1.649

SMILES

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CC1=NN=C(N1C2CC3CCC(C2)N3CC4=CC=CC=C4)C(C)C

InChI

InChI=1S/C20H28N4/c1-14(2)20-22-21-15(3)24(20)19-11-17-9-10-18(12-19)23(17)13-16-7-5-4-6-8-16/h4-8,14,17-19H,9-13H2,1-3H3/t17-,18+,19-

InChIKey

YHGHRIAZABSSGB-REPLKXPHSA-N

LogP

4.078020000000003

Topological Polar Surface Area

33.95 Å²

Hydrogen Bond Donor/Acceptor

0 / 4

Complexity

406

Synonyms & References

English

AKOS015998977
AS-74111
exo-8-Benzyl-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
CS-0452356
423165-13-3
SCHEMBL13915685
(1R,3s,5S)-8-Benzyl-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
8-Azabicyclo[3.2.1]octane, 3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-(phenylmethyl)-, (3-exo)-
8-Benzyl-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-exo-8-azabicyclo[3.2.1]octane
8-BENZYL-3-EXO-(3-ISOPROPYL-5-METHYL-4H-1,2,4-TRIAZOL-4-YL)-8-AZABICYCLO[3.2.1]OCTANE
(1S,5R)-8-benzyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
(3-exo)-8-Benzyl-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-(PHENYLMETHYL)-8-AZABICYCLO[3.2.1]OCTANE
A872906
SB48660
DTXSID50962422
AKOS025400986
(1R,3S,5S)-8-benzyl-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octane
YLC8DY2K99
8-Benzyl-3-exo-(5-isopropyl-3-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
Exo-8-Benzyl-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
exo-8-benzyl-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane

MDL Number

MFCD12911892

Customs Code

2933990090

FAQ

What are the physical and chemical properties of (3-exo)-8-Benzyl-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane (CAS: 423165-13-3)?

(3-exo)-8-Benzyl-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane (CAS: 423165-13-3) is a crystalline solid with a molecular weight of approximately 317.33 g/mol. It is sparingly soluble in polar solvents such as water but more soluble in organic solvents like ethanol and acetone. Chemically, it is a highly reactive compound, showing significant reactivity towards nucleophiles, which makes it a valuable intermediate in organic synthesis.

How is (3-exo)-8-Benzyl-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane (CAS: 423165-13-3) typically synthesized?

(3-exo)-8-Benzyl-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane (CAS: 423165-13-3) is synthesized through a multi-step process involving the reaction of a benzyl bromide with a 1,2,4-triazole derivative. Common methods include the use of sodium hydride as a base and pyridine as a solvent. The reaction is typically carried out at room temperature, yielding a product with good selectivity and moderate to high yield.

What industries use (3-exo)-8-Benzyl-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane (CAS: 423165-13-3)?

(3-exo)-8-Benzyl-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane (CAS: 423165-13-3) is primarily used in the pharmaceutical and chemical industries as a key intermediate in the synthesis of various drugs and organic compounds. It finds applications in the development of new drugs, polymers, and sensors, due to its unique chemical properties.

What precautions should be taken when handling (3-exo)-8-Benzyl-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane (CAS: 423165-13-3)?

When handling (3-exo)-8-Benzyl-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane (CAS: 423165-13-3), it is crucial to use personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or with a fume hood. Spills should be cleaned up immediately using appropriate absorbents. Always consult the Safety Data Sheet (SDS) for detailed handling and safety instructions.