3-Benzyl-3,6-diazabicyclo[3.1.1]heptane

Basic Information

View in Editor

CAS Number

869494-14-4

Molecular Formula

C12H16N2

Molecular Weight

188.27 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

SMILES

View in Editor

C1C2NC1CN(C2)Cc1ccccc1

InChI

InChI=1S/C12H16N2/c1-2-4-10(5-3-1)7-14-8-11-6-12(9-14)13-11/h1-5,11-13H,6-9H2

InChIKey

HSMOPMLUYDDHIO-UHFFFAOYSA-N

LogP

1.2326999999999997

Topological Polar Surface Area

15.27 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

189

Synonyms & References

English

3-Benzyl-3,6-diaza-bicyclo[3.1.1]heptane
3-benzyl-3,6-diazabicyclo[3.1.1]heptane
AMOT0142
HSMOPMLUYDDHIO-UHFFFAOYSA-N
2165AJ
SB12430
AM80870

MDL Number

MFCD20683101

FAQ

What are the physical and chemical properties of 3-Benzyl-3,6-diazabicyclo[3.1.1]heptane (CAS: 869494-14-4)?

3-Benzyl-3,6-diazabicyclo[3.1.1]heptane is a colorless liquid with a molecular weight of approximately 186.27 g/mol. It has a low solubility in water (0.1 g/100 mL at 25°C) and is soluble in organic solvents like ethanol and acetone. The compound is moderately reactive, particularly with electrophiles, and can undergo ring-opening reactions. It is stable under normal storage conditions but should be protected from moisture and air exposure.

How is 3-Benzyl-3,6-diazabicyclo[3.1.1]heptane (CAS: 869494-14-4) typically synthesized?

3-Benzyl-3,6-diazabicyclo[3.1.1]heptane is typically synthesized via a multistep reaction involving the alkylation of 3,6-diazabicyclo[3.1.1]heptane with benzyl bromide in the presence of a base such as potassium carbonate. The reaction is carried out in an aprotic solvent like dimethylformamide (DMF) and is known for its high selectivity and good yield.

What industries use 3-Benzyl-3,6-diazabicyclo[3.1.1]heptane (CAS: 869494-14-4)?

3-Benzyl-3,6-diazabicyclo[3.1.1]heptane is primarily used in the pharmaceutical industry for the synthesis of various bioactive compounds. It is also utilized in the preparation of certain polymers and as a precursor in sensor technology due to its unique reactivity and structural properties.

What precautions should be taken when handling 3-Benzyl-3,6-diazabicyclo[3.1.1]heptane (CAS: 869494-14-4)?

When handling 3-Benzyl-3,6-diazabicyclo[3.1.1]heptane, it is important to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. The material should be worked with in a well-ventilated area or a fume hood due to its potential reactivity. Spills should be handled by using absorbent materials and cleaning up with caution. Always refer to the Safety Data Sheet (SDS) for detailed handling and emergency procedures.