4-Phenylbutyric Acid

HCID 4775CAS 1821-12-1

기본 정보

표준 SMILES
O=C(O)CCCc1ccccc1
InChIKey
OBKXEAXTFZPCHS-UHFFFAOYSA-N
분자식
C10H12O2
평균 분자량
164.2 g/mol
단동위원소 질량
164.08372962

개요

4-phenylbutyric acid is a monocarboxylic acid the structure of which is that of butyric acid substituted with a phenyl group at C-4. It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apoptosis in glioma cells. It also inhibits protein isoprenylation, depletes plasma glutamine, increases production of foetal haemoglobin through transcriptional activation of the gamma-globin gene and affects hPPARgamma activation. It has a role as an antineoplastic agent, a prodrug, an EC 3.5.1.98 (histone deacetylase) inhibitor and an apoptosis inducer. It is functionally related to a butyric acid. It is a conjugate acid of a 4-phenylbutyrate.

이름 및 식별자

우선 이름
4-Phenylbutyric Acid
IUPAC
4-phenylbutanoic acid
영어명
4-Phenylbutyric acid
분자식
C10H12O2
분자량
164.2

이름 및 동의어

4-PHENYLBUTYRIC ACID4-Phenylbutanoic acid1821-12-1Benzenebutanoic acidBenzenebutyric acidPhenylbutyric acidgamma-Phenylbutyric acidomega-Phenylbutanoic acid4-Phenyl-n-butyric acidCHEBI:41500omega-phenylbutyric acidNSC-295
이름 더 보기
BuphenylPHENYLBUTYRIC-4 ACIDNSC 2954-benzene acidAKOS BBS-000037494-PHENYBUTYTIC ACID
gamma-Phenyl-n-butyric acid7WY7YBI87ENSC295DTXSID2037631RefChem:55852DTXCID0017631217-341-8Phenylbutyrate

데이터베이스 식별자

CAS
1821-12-1
PubChem CID
4775
DTXSID
DTXSID2037631
ChEMBL
CHEMBL1469
ChEBI
CHEBI:41500
UNII
7WY7YBI87E
EC Number
217-341-8
Nikkaji
J101.512E

물성

구조 계산 물성

XLogP
2.4
극성 표면적
37.3 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
4
무거운 원자 수
12

실험 및 물리화학적 성질

Chemical Classes · 2건

Other Classes -> Organic Acids

Industrial compound

DrugsPharmaceuticals -> Listed in ZINC15
LogP · 2건

2.42

2.32

Solubility18 mg/mL
Boiling Point290.00 °C. @ 760.00 mm Hg
Melting Point47 - 49 °C

물리화학적 성질

녹는점
49 · 49-51 °C(lit.)
끓는 점
165 °C10 · 165 °C10 mm Hg(lit.)
밀도
1.0326 · 1.0326 (rough estimate)
굴절률
1.5405 · 1.5405 (estimate)
인화점
230 °F · >230 °F
저장 조건
Sealed in dry,Room Temperature

화학적 성질

4-Phenylbutyric acid is white to slightly yellowish crystalline powder. It is slightly soluble in chloroform and methanol. Its solubility in water is 5.3 g/l (at 40 °C).

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 12 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Status: Active Update: 15-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16079

Benzenebutanoic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Butyric acid.
Hazard Classes and CategoriesSkin Irrit. 2 (83.3%)

독성 정보

Hepatotoxicity · 1건

While the urea cycle disorders are caused by deficiencies of hepatic enzymes responsible for the elimination of nitrogen, patients generally present with hyperammonemia without other features or biochemical evidence of hepatic injury. Thus, serum aminotransferase, alkaline phosphatase and bilirubin levels are generally normal or only mildly elevated. Newborns presenting with hyperammonemia may have hepatomegaly but other, non-urea cycle, liver function is normal as is hepatic histology. Phenylbutyrate can help to lower ammonia levels acutely and manage to keep them in the normal or near normal range, but generally does not affect other liver functions. In open label studies, a small proportion of patients (particularly with ornithine transcarbamylase [OTC] deficiency) have had ALT or AST elevations, but these have generally been attributed to the underlying condition or its complications. Phenylbutyrate has not been linked to instances of clinically apparent liver injury with jaundice.

안전 데이터

wgk
3
tsca
TSCA listed
HS 번호
29163900
risk_code
36/37/38
hazard_code
Xi
safety_code
22-24/25-36-26

화학 및 산업

약리 정보

Protein BindingWhen co-administered with tauroursodeoxycholic acid as a combination product, the _in vitro_ plasma protein binding of phenylbutyric acid is 82%.
Pharmacodynamics · 1건

Phenylbutyric acid decreases elevated plasma ammonia glutamine levels in patients with urea cycle disorders. It increases waste nitrogen excretion in the form of phenylacetylglutamine. In the intestines, phenylbutyric acid was shown to reduce mucosal inflammation, regulate transepithelial fluid transport, and improve oxidative status. Some studies report antineoplastic properties of phenylbutyric acid, showing that phenylbutyric acid can promote growth arrest and apoptosis of cancer cells. It is suggested that phenylbutyric acid can act as an ammonia scavenger, chemical chaperone, and histone deacetylase inhibitor.

Mechanism of Action · 1건

Sodium phenylbutyrate is the most commonly used salt used in drug products of phenylbutyric acid. Sodium phenylbutyrate is a pro-drug that rapidly metabolizes to phenylacetate. Phenylacetate is conjugated with phenylacetyl-CoA, which in turn combines with glutamine via acetylation to form phenylacetylglutamine. Phenylacetylglutamine is then excreted by the kidneys, thus providing an alternate mechanism of waste nitrogen excretion to the urea cycle. Phenylacetylglutamine is comparable to urea, as each molecule contains two moles of nitrogen.

Biological Half-LifeFollowing oral administration of a single 5g dose of sodium phenylbutyrate, the elimination half-life of phenylbutyric acid ranged from 0.76 to 0.77 hours.
Metabolism/Metabolites · 1건

The major sites for metabolism of sodium phenylbutyrate are the liver and kidney. Phenylbutyric acid is rapidly metabolized to phenylacetate via beta-oxidation. Phenylacetate is conjugated with phenylacetyl-CoA, which in turn combines with glutamine via acetylation to form phenylacetylglutamine.

FDA Pharmacological Classification · 5건

7WY7YBI87E

PHENYLBUTYRIC ACID

Mechanisms of Action [MoA] - Ammonium Ion Binding Activity

Established Pharmacologic Class [EPC] - Nitrogen Binding Agent

Phenylbutyric acid is a Nitrogen Binding Agent. The mechanism of action of phenylbutyric acid is as an Ammonium Ion Binding Activity.

용도 및 제조

General Manufacturing InformationBenzenebutanoic acid: ACTIVE
응용 분야 · 1건

일반 설명4-Phenylbutyric acid (4-PBA) is a small-molecular-weight fatty acid with a terminal aromatic group, and its sodium salt (sodium 4-phenyl butyrate) has been used for the treatment of urea cycle disorders. This molecule is also used for the treatment of sickle cell diseases and thalassemia owing to its ability to activate β-globin transcription. Moreover, 4-PBA is employed as an orally bioavailable agent for the treatment of spinal muscular atrophy (SMA) and tumors. Neuroprotective Effects of 4-phenylbutyric Acid and Its Derivatives: Possible Therapeutics for Neurodegenerative Diseases

제조 방법

4-phenylbutyric acid is obtained by the reaction of benzene with butyrolactone in the presence of aluminum chloride, followed by neutralization with base.Synthesis of 4-phenylbutyric acid

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
추가 설명 · 1건

정의4-Phenylbutyric acid is a monocarboxylic acid the structure of which is that of butyric acid substituted with a phenyl group at C-4. It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apopto is in glioma cells. It also inhibits protein isoprenylation, depletes plasma glutamine, increases production of foetal haemoglobin through transcriptional activation of the gamma-globin gene and affects hPPARgamma activation.

관련 반응

147건

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