4-(4-Nitrophenyl)butyric acid - CAS 5600-62-4

Catalog:	BB029234
Product Name:	4-(4-Nitrophenyl)butyric acid
CAS:	5600-62-4
Synonyms:	4-(4-nitrophenyl)butanoic acid

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Computed Properties

IUPAC Name:	4-(4-nitrophenyl)butanoic acid
Description:	4-(4-Nitrophenyl)butyric acid (CAS# 5600-62-4) is a useful research chemical.
Molecular Weight:	209.20
Molecular Formula:	C10H11NO4
Canonical SMILES:	C1=CC(=CC=C1CCCC(=O)O)[N+](=O)[O-]
InChI:	InChI=1S/C10H11NO4/c12-10(13)3-1-2-8-4-6-9(7-5-8)11(14)15/h4-7H,1-3H2,(H,12,13)
InChI Key:	WQMLUHZFRFCQDB-UHFFFAOYSA-N
Boiling Point:	393.8 ℃ at 760 mmHg
Melting Point:	90-93 ℃
Purity:	95 %
Density:	1.293 g/cm³
Appearance:	White to yellow powder or crystals
MDL:	MFCD00007387
LogP:	2.52530

Publication Number	Title	Priority Date
CN-112062691-A	Citral phenylbutyrate oxime ester compound and synthesis method and application thereof	20200618
WO-2021119554-A1	Compositions and methods for potentiating immune activity	20191212
WO-2020242113-A1	Composition for preventing, alleviating or treating metabolic syndrome accompanied by obesity and/or diabetes, containing, as active ingredient, complex (ib complex) of indian gooseberry extract and sprout barley extract	20190530
WO-2020208108-A1	Composition for use in improving endothelial function by enhancing flow mediated dilation	20190410
WO-2020193752-A1	Use of green coffee based compositions for improving insulin profile	20190327

PMID	Publication Date	Title	Journal
22745826	20120101	Inhibition of gastric lipase as a mechanism for body weight and plasma lipids reduction in Zucker rats fed a rosemary extract rich in carnosic acid	PloS one
22806812	20120101	A novel cold active esterase derived from Colombian high Andean forest soil metagenome	World journal of microbiology & biotechnology
21445272	20110318	Nerve agent hydrolysis activity designed into a human drug metabolism enzyme	PloS one
20497425	20100901	Structure-activity relationship of butyrate analogues on apoptosis, proliferation and histone deacetylase activity in HCT-116 human colorectal cancer cells	Clinical and experimental pharmacology & physiology
20391335	20100323	Isolation of a novel lipase from a metagenomic library derived from mangrove sediment from the south Brazilian coast	Genetics and molecular research : GMR

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	228
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	209.06880783
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	209.06880783
Rotatable Bond Count:	4
Topological Polar Surface Area:	83.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2