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Basic Information
CAS No.: 1716-12-7
Name: Sodium 4-phenylbutyrate
Article Data: 8
Molecular Structure:
Molecular Structure of 1716-12-7 (Sodium 4-phenylbutyrate)
Formula: C10H11NaO2
Molecular Weight: 186.186
Synonyms: Benzenebutanoicacid, sodium salt (9CI);NSC 657802;Butyric acid, 4-phenyl-, sodium salt (8CI);Buphenyl;Sodium g-phenylbutyrate;Sodium phenylbutyrate;TriButyrate;
EINECS: 605-612-7
Density: 1.095g/cm3
Melting Point: 207°C (dec.)(lit.)
Boiling Point: 290.7 °C at 760 mmHg
Flash Point: 187.9 °C
Hazard Symbols: Xi
Risk Codes: 36
Safety: 26
PSA: 40.13000
LogP: 0.75920
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1821-12-1
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  • Benzenebutanoic acid,sodium salt (1:1)

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Chemistry

Molecular Structure of Sodium 4-phenylbutyrate (CAS NO.1716-12-7):

IUPAC Name: Sodium 4-phenylbutanoate 
Molecular Formula: C10H11NaO2
Molecular Weight: 186.18 
H-Bond Donor: 0
H-Bond Acceptor: 2
Rotatable Bond Count: 4
Exact Mass: 186.065674
MonoIsotopic Mass: 186.065674
Topological Polar Surface Area: 40.1
Heavy Atom Count: 13
Complexity: 142
Density: 1.095g/cm3
Flash Point: 187.9 °C
Enthalpy of Vaporization: 55.99 kJ/mol
Boiling Point: 290.7 °C at 760 mmHg
Vapour Pressure: 0.000934 mmHg at 25 °C
Classification Code: Antihyperammonemic
Canonical SMILES: C1=CC=C(C=C1)CCCC(=O)[O-].[Na+]
InChI: InChI=1S/C10H12O2.Na/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,11,12);/q;+1/p-1
InChIKey: VPZRWNZGLKXFOE-UHFFFAOYSA-M

Uses

 Sodium 4-phenylbutyrate (CAS NO.1716-12-7) 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 fetal hemoglobin through transcriptional activation of the γ -globin gene and affects hPPAR γ activation.

Specification

 Sodium 4-phenylbutyrate (CAS NO.1716-12-7), its Synonyms are Phenylbutyrate ; Buphenyl ; Sodium phenylbutyrate ; TriButyrate ; Benzenebutanoic acid, sodium salt ; 4-Phenylbutyric acid sodium salt .