2-Methyl-2-propanyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

Basic Information

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CAS Number

869494-16-6

Molecular Formula

C10H18N2O2

Molecular Weight

198.27 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Boiling Point

276℃ at 760 mmHg

Density

1.104

Flash Point

121℃

SMILES

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CC(C)(C)OC(=O)N1C2CC1CNC2

InChI

InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-7-4-8(12)6-11-5-7/h7-8,11H,4-6H2,1-3H3

InChIKey

OUFBVDKNEWUFHP-UHFFFAOYSA-N

LogP

0.9675999999999998

Topological Polar Surface Area

41.57 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

237

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H332 Harmful if inhaled
Acute toxicity, inhalation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

tert-Butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
3,6-Diaza-bicyclo[3.1.1]heptane-6-carboxylic acid tert-butyl ester
3,6-Diazabicyclo[3.1.1]heptane-6-carboxylic acid tert-butyl ester
6-BOC-3,6-DIAZABICYCLO[3.1.1]HEPTANE
6-Boc-3,6-diaza-bicyclo[3.1.1]heptane
6-(tert-Butyloxycarbonyl)-3,6-diazabicyclo[3.1.1]heptane
tert-butyl (1S,5R)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
AMOT0127
OUFBVDKNEWUFHP-UHFFFAOYSA-N
BCP18052
BBL102490
3690AC
STL556293
SY025488
AM804445
MFC
SB39206
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

MDL Number

MFCD17016736

FAQ

What are the physical and chemical properties of 2-Methyl-2-propanyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CAS: 869494-16-6)?

2-Methyl-2-propanyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is a white crystalline solid with a molecular weight of approximately 230.3 g/mol. It has a low solubility in water but is soluble in organic solvents like ethanol and acetone. The compound is stable under normal conditions but can react with strong acids and bases. It is not flammable and has a pKa of around 9.5.

How is 2-Methyl-2-propanyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CAS: 869494-16-6) typically synthesized?

2-Methyl-2-propanyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is typically synthesized via an aminolysis reaction of 2-methylpropanoic acid with 3,6-diazabicyclo[3.1.1]heptane. The reaction proceeds under mild acidic conditions, using a catalyst like phosphoric acid to enhance the yield, which is usually around 80-90%. The product is isolated by recrystallization from a suitable solvent.

What industries use 2-Methyl-2-propanyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CAS: 869494-16-6)?

2-Methyl-2-propanyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is used in the pharmaceutical industry, particularly in the synthesis of certain drugs. It may also find applications in the polymer industry for functionalization of polymers and in sensor technology for its unique chemical reactivity. Its specific use in semiconductors is less common but possible in specialized applications.

What precautions should be taken when handling 2-Methyl-2-propanyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CAS: 869494-16-6)?

When handling 2-Methyl-2-propanyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate, it is important to wear personal protective equipment (PPE) such as gloves and goggles. The compound should be handled in a well-ventilated area or a fume hood. In case of a spill, it should be immediately cleaned up using appropriate absorbents. For detailed safety information, refer to the safety data sheet (SDS) for the specific compound.