4-Phenylbutyric acid

CAT: 0607-C6831-1000Size: 1 gDry Ice: NoHazardous: No

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CAS Number

1821-12-1

Product Name Alternative

4-phenylbutanoic acid

Sequence

4-PBA,Benzenebutyric acid

Field of Research

Cell Cycle DNA Damage HDAC

Purity

0.9977

Solubility

≥31 mg/mL in DMSO; ≥29.5 mg/mL in EtOH; insoluble in H2O

Smiles

O=C(CCCC1=CC=CC=C1)O

Molecular Formula

C10H12O2

Molecular Weight

164.2

Shipping Conditions

Blue ice

Storage Conditions

Store at -20°C.

Chemical Information

4-Phenylbutyric Acid

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.

CAS Number	1821-12-1
PubChem CID	4775
IUPAC Name	4-phenylbutanoic acid
Molecular Formula	C10H12O2
Molecular Weight	164.20
XLogP	2.4
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	12
Formal Charge	0
Complexity	137

SMILES

C1=CC=C(C=C1)CCCC(=O)O

InChI

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

Chemical Structure

2D Structure

CAS: 1821-12-1

CID: 4775

Formula: C10H12O2

MW: 164.20

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	164.20
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	164.083729621
Monoisotopic Mass	164.083729621
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	137
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
T5886-01	4-Phenylbutyric acid
019447	4-Phenylbutyric Acid-13C6
DE2130	4-Phenylbutyric acid-D11
HY-A0281S2-01	4-Phenylbutyric acid-d5
HY-A0281S3-01	4-Phenylbutyric acid-d2
C09439-500mg	4-PBA (4-Phenylbutyric acid)

4-Phenylbutyric acid

Chemical Information

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