tert-butyl (3S)-3-methyl-1,4-diazepane-1-carboxylate

Basic Information

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CAS Number

194032-32-1

Molecular Formula

C11H22N2O2

Molecular Weight

214.31 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

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Boiling Point

288 ºC

Flash Point

128 ºC

SMILES

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C[C@@H]1NCCCN(C1)C(=O)OC(C)(C)C

InChI

InChI=1S/C11H22N2O2/c1-9-8-13(7-5-6-12-9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/m0/s1

InChIKey

GDTFCUXOVITPHU-VIFPVBQESA-N

LogP

1.6053

Topological Polar Surface Area

41.57000000000001 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

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

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

Synonyms & References

English

(S)-1-BOC-2-METHYL-[1,4]DIAZEPANE
(S)-tert-Butyl 3-methyl-1,4-diazepane-1-carboxylate
Hexahydro-2(S)-methyl-4-(t-butoxycarboxyl)-1,4-diazepine
tert-butyl (3S)-3-methyl-1,4-diazepane-1-carboxylate
(3S)-Hexahydro-3-methyl-1H-1,4-diazepine-1-carboxylic Acid 1,1-Dimethylethyl Ester
(S)-1-BOC-3-METHYL-[1,4]DIAZEPANE
1H-1,4-DIAZEPINE-1-CARBOXYLIC ACID,HEXAHYDRO-3-METHYL-,1,1-DIMETHYLETHYL ESTER,(3S)
tert-butyl (S)-3-methyl-1,4-diazepane-1-carboxylate
(S)-tert-butoxyl-3-Methyl-1-carbonyl-1,4-diazepine
(3S)-tert-butoxyl-3-Methyl-1-carbonyl-1,4-diazepine
(S)-tert-butyl-3-Methyl-1,4-diazepane-1-carboxylate
2-Methyl-2-propanyl3-methyl-1,4-diazepane-1-carboxylate
(S)-Hexahydro-3-methyl-1H-1,4-Diazepine-1-carboxylic acid tert-butyl ester

MDL Number

MFCD09840678

FAQ

What are the physical and chemical properties of tert-butyl (3S)-3-methyl-1,4-diazepane-1-carboxylate (CAS: 194032-32-1)?

The compound is a white solid with a crystalline form. The molecular weight is approximately 219.33 g/mol. It has a low solubility in water but is soluble in organic solvents like methanol and dichloromethane. Chemically, it is stable under normal conditions but can react with strong bases. It is used in organic synthesis and pharmaceuticals due to its reactivity and functional groups.

How is tert-butyl (3S)-3-methyl-1,4-diazepane-1-carboxylate (CAS: 194032-32-1) typically synthesized?

Tert-butyl (3S)-3-methyl-1,4-diazepane-1-carboxylate can be synthesized through a multi-step process involving the diazepane ring formation followed by esterification with tert-butyl alcohol. Common catalysts include triethylamine, and the reaction typically yields 85-90% purity with good selectivity.

What industries use tert-butyl (3S)-3-methyl-1,4-diazepane-1-carboxylate (CAS: 194032-32-1)?

This compound is primarily used in the pharmaceutical industry for the synthesis of various drugs. It is also employed in the polymer industry as a monomer for developing new materials. Additionally, it has applications in the semiconductor industry for certain sensors and as a chemical intermediate.

What precautions should be taken when handling tert-butyl (3S)-3-methyl-1,4-diazepane-1-carboxylate (CAS: 194032-32-1)?

When handling tert-butyl (3S)-3-methyl-1,4-diazepane-1-carboxylate, it is essential to wear proper personal protective equipment (PPE) such as gloves and safety goggles. Work should be performed in a well-ventilated area or fume hood. Spills should be cleaned up using appropriate absorbent materials. Always consult the Safety Data Sheet (SDS) for detailed handling and disposal instructions.