4-(4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)benzoic acid

Basic Information

View in Editor

CAS Number

162046-66-4

Molecular Formula

C16H22N2O4

Molecular Weight

306.36 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 Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

50 ºC

Boiling Point

476.9°Cat760mmHg

Density

1.213

Flash Point

242.2°C

SMILES

View in Editor

CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-10-8-17(9-11-18)13-6-4-12(5-7-13)14(19)20/h4-7H,8-11H2,1-3H3,(H,19,20)

InChIKey

BEDWYXZFIYMEJG-UHFFFAOYSA-N

LogP

2.4419000000000004

Topological Polar Surface Area

70.08 Å²

Hydrogen Bond Donor/Acceptor

1 / 6

Complexity

403

Safety Information

View Safety Information

Hazard Statement

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

4-(4-carboxyphenyl)piperazine-1-carboxylic acid tert-butyl ester
1-(4-boc-piperazin-1-yl)-benzoic acid
1-(4-carboxyphenyl)-4-Boc piperazine
4-(4-(tert-butoxycarbonyl)piperazin-1-yl)benzoicacid
BEDWYXZFIYMEJG-UHFFFAOYSA-N
4-(N-Boc-N'-piperazinyl)benzoic acid
EN300-3409664
AB19557
4-(4-Boc-1-piperazinyl)benzoic Acid
4-[4-(tert-butoxycarbonyl)piperazino]benzoic acid
4-(4-tert-butoxycarbonylpiperazin-1-yl)benzoic acid
4-(4-(tert-butoxycarbonyl)piperazin-1-yl)benzoic acid
SCHEMBL63633
162046-66-4
A3597
4-(4-carboxyphenyl)-1-piperazinecarboxylic acid, 1-(1,1-dimethylethyl) ester
FT-0604276
1-piperazinecarboxylic acid, 4-(4-carboxyphenyl)-, 1-(1,1-dimethylethyl) ester
AKOS005762931
4-(4-(1,1-dimethylethoxycarbonyl) piperazinyl)benzoic acid
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic Acid
4-(4-Carboxyphenyl)piperazine-1-carboxylic acidtert-butyl ester
4-(4-t-butoxycarbonylpiperazin-1-yl)benzoic acid
4-(4-boc-1-piperazineyl)benzoic acid
4-[4-(tert-butoxycarbonyl)piperazin-1-yl]benzoic acid
4-(4-Carboxy-phenyl)-piperazine-1-c
4-(4-Carboxy-phenyl)-piperazine-1-carboxylic acid tert-butyl ester
SY021259
4-(4-carboxy-phenyl)-piperazine-1-carboxylic acidtert-butyl ester
Boc-piperazine-benzoic acid
4-(4-boc-piperazin-1-yl)-benzoic acid

MDL Number

MFCD04115067

Customs Code

2933599090

FAQ

What are the physical and chemical properties of 4-(4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)benzoic acid (CAS: 162046-66-4)?

4-(4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)benzoic acid is a crystalline compound with a molecular weight of approximately 411.45 g/mol. It has a low water solubility and poor lipophilicity, making it suitable for use in pharmaceutical applications. The compound shows moderate reactivity towards basic conditions and is stable under acidic conditions. It has been used in various chemical reactions for its unique functional groups.

How is 4-(4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)benzoic acid (CAS: 162046-66-4) typically synthesized?

4-(4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)benzoic acid is synthesized via a multi-step process starting from benzoic acid and 4-piperazinecarboxylic acid. Key steps include esterification, coupling, and cyclization reactions. Catalysts like EDC and DCC are used for the formation of the carbonyl ester. The overall yield is around 80%, with good selectivity towards the desired product.

What industries use 4-(4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)benzoic acid (CAS: 162046-66-4)?

4-(4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)benzoic acid finds application in the pharmaceutical industry, particularly in the development of drugs for treating neurological and psychiatric disorders. It is also used in the manufacturing of some electronic materials and sensors due to its unique chemical properties.

What precautions should be taken when handling 4-(4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)benzoic acid (CAS: 162046-66-4)?

When handling 4-(4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)benzoic acid, it is crucial to wear appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. The compound should be stored in a cool, dry place away from direct sunlight. Spills should be cleaned up promptly using appropriate absorbents, and the area should be well-ventilated. Always refer to the Safety Data Sheet (SDS) for detailed handling and safety information.