4-[(4-Methyl-1-piperazinyl)methyl]benzoic acid

Basic Information

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CAS Number

106261-48-7

Molecular Formula

C13H18N2O2

Molecular Weight

234.3 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

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Water Solubility

Slightly soluble in water.

Flash Point

181.923℃

SMILES

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CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C13H18N2O2/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17/h2-5H,6-10H2,1H3,(H,16,17)

InChIKey

ZJUXJQSYXBYFFO-UHFFFAOYSA-N

LogP

1.1321999999999999

Topological Polar Surface Area

43.78 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

254

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

Benzoic acid, 4-((4-methyl-1-piperazinyl)methyl)-
J-513168
106261-48-7
SCHEMBL65179
4-(4-Methylpiperazin-1-ylmethyl)benzoic Acid
SY005284
AC-7235
4-(4-methyl-piperazine-1-ylmethyl)-benzoic acid
DTXSID30406374
4-(N-Methylpiperazinyl)methyl benzoic acid, AldrichCPR
CS-D0423
Benzoic acid, 4-[(4-methyl-1-piperazinyl)methyl]-
4-(4-methylpiperazinyl)methyl benzoic acid
M4XAX7UGT4
4-(4-methylpiperazinomethyl)benzoic acid
4-((4-Methyl-1-piperazinyl)methyl)benzoic acid
4-(4-Methyl-1-piperazinylmethyl)benzoic Acid
4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
4-[(4-methyl-1-piperazinyl)methyl]benzoic acid
4-((4-METHYLPIPERAZIN-1-YL)METHYL)BENZOIC ACID
FT-0651484
DS-10440
AKOS000104860
4-(4-methylpiperazin-1-ylmethyl)-benzoic acid
4-(4-methylpiperazin-1-yl)methylbenzoic acid
4-(4-methyl-piperazin-1-ylmethyl)-benzoic acid
4-((4-Methylpiperazinyl)methyl)benzoic acid
BB 0259219
ZJUXJQSYXBYFFO-UHFFFAOYSA-N
MFCD01632530
UNII-M4XAX7UGT4

MDL Number

MFCD01632530

Customs Code

2933599090

FAQ

What are the physical and chemical properties of 4-[(4-Methyl-1-piperazinyl)methyl]benzoic acid (CAS: 106261-48-7)?

4-[(4-Methyl-1-piperazinyl)methyl]benzoic acid (CAS: 106261-48-7) is a white crystalline solid with a molecular weight of approximately 287.36 g/mol. It has a pKa of 4.75 and is soluble in alcohol and slightly soluble in water. The compound is moderately reactive towards basic conditions and can undergo esterification and amide formation. It has a melting point of about 185-187°C.

How is 4-[(4-Methyl-1-piperazinyl)methyl]benzoic acid (CAS: 106261-48-7) typically synthesized?

4-[(4-Methyl-1-piperazinyl)methyl]benzoic acid (CAS: 106261-48-7) can be synthesized via the condensation of 4-(methylpiperazin-1-yl)benzaldehyde with benzoic acid in the presence of a catalyst like p-toluenesulfonic acid (p-TSA). The reaction yields a high yield of the desired compound with good selectivity. The process typically involves refluxing the mixture under inert conditions for a few hours.

What industries use 4-[(4-Methyl-1-piperazinyl)methyl]benzoic acid (CAS: 106261-48-7)?

4-[(4-Methyl-1-piperazinyl)methyl]benzoic acid (CAS: 106261-48-7) is primarily used in the pharmaceutical industry as a precursor for the synthesis of various drug candidates. It is also utilized in the polymer industry for the development of functional polymers. Additionally, it finds applications in sensors and as a building block in semiconductor materials.

What precautions should be taken when handling 4-[(4-Methyl-1-piperazinyl)methyl]benzoic acid (CAS: 106261-48-7)?

When handling 4-[(4-Methyl-1-piperazinyl)methyl]benzoic acid (CAS: 106261-48-7), it is essential to wear appropriate personal protective equipment (PPE), including gloves, safety goggles, and a lab coat. Store the compound in a well-ventilated area and consider using a fume hood to minimize inhalation exposure. Follow standard laboratory safety procedures and keep a copy of the Safety Data Sheet (SDS) readily available for reference. In the event of a spill, contain it with absorbent material and dispose of it according to local regulations.