4-Phenylbutyric acid - CAS 1821-12-1

Name: 4-Phenylbutyric acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	4-phenylbutanoic acid
Description:	A chemical chaperone involved in protein-folding disorders.
Molecular Weight:	164.20
Molecular Formula:	C10H12O2
Canonical 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)
InChI Key:	OBKXEAXTFZPCHS-UHFFFAOYSA-N
Boiling Point:	165 °C (10 mmHg)
Melting Point:	49-52°C
Flash Point:	187.9±13.9 °C
Purity:	≥ 98 %, ≥ 95 % e.e.
Density:	1.1±0.1 g/cm3
Solubility:	In Vitro: DMSO : 100 mg/mL(609.01 mM;Need ultrasonic) H2O : 2 mg/mL(609.01 mM;Need ultrasonic) In Vivo: 1.Add each solvent one by one:10% DMSO >> 40% PEG300 >> 5% Tween-80 >> 45% saline Solubility: ≥ 2.08 mg/mL (12.67 mM); Clear solution 2.Add each solvent one by one:10% DMSO >> 90% (20% SBE-β-CD in saline) Solubility: ≥ 2.08 mg/mL (12.67 mM); Clear solution 3.Add each solvent one by one:10% DMSO >> 90% corn oil Solubility: ≥ 2.08 mg/mL (12.67 mM); Clear solution
Appearance:	White crystalline powder
Storage:	Powder: -20°C: 3 years 4°C: 2 years In solvent: -80°C: 6 months -20°C: 1 month
MDL:	MFCD00004403
LogP:	2.09390
Vapor Pressure:	0.0±0.6 mmHg at 25°C

GHS Hazard Statement:	H315 (83.33%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-113476408-A	Phenylbutyrin granules and preparation method and application thereof	20210723
CN-113426481-A	Catalyst for preparing alpha-tetralone by catalytic oxidation and preparation method and application thereof	20210719
CN-113426484-A	Catalyst for preparing alpha-tetralone by catalytic oxidation and preparation method and application thereof	20210719
CN-113292465-A	Cysteine derivative and synthesis method and application thereof	20210617
CN-113349300-A	Application of 4-phenylbutyric acid in preparation of pig intestinal health-care product	20210607

PMID	Publication Date	Title	Journal
34520753	20211101	Selenite induced breast cancer MCF7 cells apoptosis through endoplasmic reticulum stress and oxidative stress pathway	Chemico-biological interactions
33651226	20211001	Inhibition of ER stress attenuates kidney injury and apoptosis induced by 3-MCPD via regulating mitochondrial fission/fusion and Ca2+ homeostasis	Cell biology and toxicology
33063909	20210101	Long-term survival of participants in the CENTAUR trial of sodium phenylbutyrate-taurursodiol in amyotrophic lateral sclerosis	Muscle & nerve
32578922	20201101	Perfluorooctanoic acid activates the unfolded protein response in pancreatic acinar cells	Journal of biochemical and molecular toxicology
32569804	20201001	ATF4-mediated autophagy-dependent glycolysis plays an important role in attenuating apoptosis induced by Cr (VI) in A549 cells	Toxicology letters

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