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4-Phenylbutyric Acid

HCID 4775
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Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
1821-12-1
Standard SMILES
O=C(O)CCCc1ccccc1
InChIKey
OBKXEAXTFZPCHS-UHFFFAOYSA-N
Molecular formula
C10H12O2
Average molar mass
164.2 g/mol
Monoisotopic mass
164.08372962

Overview

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.

Names & identifiers

Preferred name
4-Phenylbutyric Acid
IUPAC
4-phenylbutanoic acid
English name
4-Phenylbutyric acid
Molecular formula
C10H12O2
Molecular weight
164.2

Names & synonyms

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

Database identifiers

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

Properties

Computed structural propertiesFilling in

XLogP
2.4
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
4
Heavy atoms
12
Formal charge
0
Complexity
137

Experimental & physicochemical properties

Chemical Classes · 2 items

Other Classes -> Organic Acids

Industrial compound

DrugsPharmaceuticals -> Listed in ZINC15
LogP · 2 items

2.42

2.32

Solubility18 mg/mL
Boiling Point290.00 °C. @ 760.00 mm Hg
Melting Point47 - 49 °C
Vapor Pressure0.000664 [mmHg]
Physical Description · 2 items

White or off-white powder; [Alfa Aesar MSDS]

Solid

Physicochemical properties

Melting point
49 · 49-51 °C(lit.)
Boiling point
165 °C10 · 165 °C10 mm Hg(lit.)
Density
1.0326 · 1.0326 (rough estimate)
refractive index
1.5405 · 1.5405 (estimate)
Flash point
230 °F · >230 °F
storage temp.
Sealed in dry,Room Temperature
solubility
5.3 g/l · 5.3g/l. Almost insoluble in water, soluble in alcohol and oils
form
Crystalline Powder
pka
4.76 · 4.76(at 25℃)
color
White to slightly yellow
Water Solubility
5.3 g/L · 5.3 g/L at 40 ºC
BRN
638180 · 638180
InChI
1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChIKey
OBKXEAXTFZPCHS-UHFFFAOYSA-N
SMILES
OC(=O)CCCc1ccccc1
LogP
2.42 · 2.420
CAS DataBase Reference
1821 · 1821-12-1(CAS DataBase Reference)
EWG's Food Scores
1 · 1
FDA UNII
7 WY7YBI87E · 7WY7YBI87E
NCI Drug Dictionary
Buphenyl
NIST Chemistry Reference
4 · 4-Phenylbutanoic acid(1821-12-1)
EPA Substance Registry System
4 · 4-Phenylbutyric acid (1821-12-1)
UNSPSC Code
12352100 · 12352100
NACRES
22 · NA.22
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
335 · H335-H315-H319
Precautionary statements
264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE
95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes
Xi
Risk Statements
36 · 36/37/38
Safety Statements
22 · 22-24/25-36-26
WGK Germany
3 · 3
Hazard Note
Irritant
TSCA
TSCA listed
HS Code
29163900 · 29163900
Storage Class
11 · 11 - Combustible Solids
REACH Registrations
Active

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

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.

Hazard information

Regulatory Information · 2 items

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%)

Toxicology

Hepatotoxicity · 1 item

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.

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
tsca
TSCA listed
hs_code
29163900
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi
hazard_note
Irritant
safety_code
22-24/25-36-26
Storage Class
11 - Combustible Solids
Hazard statements
H335-H315-H319
REACH Registrations
Active
Precautionary statements
P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Pharmacology

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

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 · 1 item

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 · 1 item

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 · 5 items

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.

MeSH Pharmacological ClassificationSubstances that inhibit or prevent the proliferation of NEOPLASMS.
Absorption, Distribution and Excretion · 2 items

Following oral administration of a single 5g dose of sodium phenylbutyrate, the Cmax was 195-218 µg/mL under fasting conditions and the Tmax was one hour. The effect of food on drug absorption is unknown.

Approximately 80–100% of the dose was excreted by the kidneys within 24 hours as the conjugation product, phenylacetylglutamine. For each gram of sodium phenylbutyrate administered, it is estimated that between 0.12–0.15 grams of phenylacetylglutamine nitrogen are produced.

Tissue LocationsPancreas
Cellular LocationsMembrane

Uses & manufacturing

General Manufacturing InformationBenzenebutanoic acid: ACTIVE
Applications · 2 items

Uses4-Phenylbutyric acid is used as a chemical chaperone involved in protein-folding disorders. It is involved in the synthesis of dyes and an active pharmaceutical ingredient intermediate.

General Description4-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

Preparation methods

Preparation4-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

Upstream & downstream products

Upstream raw materials

AcetoneCarbon tetrachlorideAluminum chlorideBenzeneHydrochloric acidMethanolSodium hydroxideActivated carbonGamma Butyrolactone

Downstream products

METHYL 3-(4-CHLOROSULFONYL)PHENYLPROPIONATEMethyl 4-phenylbutanoateImidaprilChlorambucil1-TetraloneETHYL 4-PHENYLBUTYRATEMETHYL 4-(4-(BIS(2-CHLOROETHYL)AMINO)PHENYL)BUTYRATEGAMMA-PHENYL-GAMMA-BUTYROLACTONE4-(P-IODOPHENYL)BUTYRIC ACID4-Phenylbutyryl chloride7-Nitro-1-tetralone1-Bromo-4-phenylbutane
Additional notes · 1 item

Definition4-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.

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Compound notes

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