4-Aminophenyl Acetate - CAS 13871-68-6

Catalog:	BB008829
Product Name:	4-Aminophenyl Acetate
CAS:	13871-68-6
Synonyms:	acetic acid (4-aminophenyl) ester; (4-aminophenyl) acetate

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Computed Properties

IUPAC Name:	(4-aminophenyl) acetate
Description:	4-Aminophenyl Acetate (CAS# 13871-68-6) is an intermediate in the synthesis of 2,3-Dehydro Ketoconazole (D229700). 2,3-Dehydro Ketoconazole (Ketoconazole EP Impurity A) is a Ketoconazole (K186000) impurity.
Molecular Weight:	151.16
Molecular Formula:	C8H9NO2
Canonical SMILES:	CC(=O)OC1=CC=C(C=C1)N
InChI:	InChI=1S/C8H9NO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3
InChI Key:	QVJWBJWRAPJXNM-UHFFFAOYSA-N
Boiling Point:	275.9 °C at 760 mmHg
Density:	1.168 g/cm³
LogP:	1.47710

Publication Number	Title	Priority Date
CN-111269168-A	Preparation method of arbidol intermediate	20200414
CN-111205202-A	Quaternary carbon center-containing symmetric gem-difluoroolefin derivative and synthesis method thereof	20200229
KR-20210089290-A	Novel 1-phenyl-1H-pyrazole derivatives and use thereof	20200107
US-2020323882-A1	PhlipÂ®-mediated targeting of corticosteroids to diseased tissue	20190315
US-2020264124-A1	Using 4-acetoxyphenol as a substrate for modular hydrolase biosensors	20190219

PMID	Publication Date	Title	Journal
20837478	20101112	The streptococcal collagen-binding protein CNE specifically interferes with alphaVbeta3-mediated cellular interactions with triple helical collagen	The Journal of biological chemistry
21588068	20100630	Hydrogen bis-[2-(4-ammonio-phen-oxy)acetate] triiodide	Acta crystallographica. Section E, Structure reports online
21582845	20090613	4-(Carboxy-meth-yl)anilinium chloride	Acta crystallographica. Section E, Structure reports online
18804606	20081019	Development of an optical fibre reflectance sensor for p-aminophenol detection based on immobilised bis-8-hydroxyquinoline	Talanta
12729627	20030519	Structure-activity relationship on human serum paraoxonase (PON1) using substrate analogues and inhibitors	Bioorganic & medicinal chemistry letters

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	139
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	151.063328530
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	151.063328530
Rotatable Bond Count:	2
Topological Polar Surface Area:	52.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4