1-Methyl-1,4-diazepan-5-one

Basic Information

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CAS Number

5441-40-7

Molecular Formula

C6H12N2O

Molecular Weight

128.17 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Physical State

Yellow to Brown Solid

Boiling Point

274.8°C at 760 mmHg

Density

1.003

Flash Point

120°C

Refractive Index

1.457

SMILES

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CN1CCC(=O)NCC1

InChI

InChI=1S/C6H12N2O/c1-8-4-2-6(9)7-3-5-8/h2-5H2,1H3,(H,7,9)

InChIKey

FZYSZYWKHFCLSF-UHFFFAOYSA-N

LogP

-0.5619000000000001

Topological Polar Surface Area

32.34 Å²

Hydrogen Bond Donor/Acceptor

1 / 3

Complexity

114

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

SB12506
NSC-135473
5441-40-7
FT-0691123
1-Methyl-5-homopiperazinone
1-methyl-1 pound not4-diazepan-5-one
NSC217969
DS-1475
AKOS005215793
2,5-Diaza-5-methylcycloheptanone
A848778
MFCD09027949
1-Methyl-[1,4]diazepan-5-one;1-Methyl-5-homopiperazinone
NSC21318
1-Methyl-[1,4]diazepan-5-one
NSC-217969
NSC135473
SY022083
1-methyl-1,4-diazepan-5-one
SCHEMBL2912054
CS-W003571
AM20120571
NSC-21318
3-Acetyl-7-hydroxycoumarin
5H-1,4-Diazepin-5-one, hexahydro-1-methyl-
DTXSID10281328
EN300-725110
J-523666
N-Methyl-5-homopiperazinone
1-Methyl-1,4-diazepan-5-one
5H-1,4-Diazepin-5-one,hexahydro-1-methyl-

MDL Number

MFCD09027949

Customs Code

2933990090

FAQ

What are the physical and chemical properties of 1-Methyl-1,4-diazepan-5-one (CAS: 5441-40-7)?

1-Methyl-1,4-diazepan-5-one (CAS: 5441-40-7) is a crystalline compound with a molecular weight of approximately 143.14 g/mol. It is slightly soluble in water and more soluble in organic solvents. The compound is generally stable under normal conditions but can react with strong acids or bases. It has a melting point of around 75-77°C.

How is 1-Methyl-1,4-diazepan-5-one (CAS: 5441-40-7) typically synthesized?

1-Methyl-1,4-diazepan-5-one (CAS: 5441-40-7) is usually synthesized through a multi-step process involving the condensation of 1-methyl-1,4-diazepane with a suitable acid. Commonly used catalysts include p-toluenesulfonic acid. The reaction yields a pure product with high selectivity and good yield under controlled conditions.

What industries use 1-Methyl-1,4-diazepan-5-one (CAS: 5441-40-7)?

1-Methyl-1,4-diazepan-5-one (CAS: 5441-40-7) is primarily used in the pharmaceutical industry for the synthesis of various drugs. It is also utilized in the polymer industry for the production of certain polymers and in the sensor industry for the development of gas sensors. Additionally, it has applications in the semiconductor industry for specific process solutions.

What precautions should be taken when handling 1-Methyl-1,4-diazepan-5-one (CAS: 5441-40-7)?

When handling 1-Methyl-1,4-diazepan-5-one (CAS: 5441-40-7), it is essential to use appropriate personal protective equipment (PPE) such as gloves, lab coat, and safety glasses. Work should be conducted in a well-ventilated area or a fume hood to avoid inhalation of vapors. Spills should be promptly cleaned up using appropriate chemicals, and proper disposal methods should be followed. Always consult the Safety Data Sheet (SDS) for detailed handling and safety information.