Acetaminophen - CAS 103-90-2

Catalog:	BB001260
Product Name:	Acetaminophen
CAS:	103-90-2
Synonyms:	Paracetamol; 4-Acetamidophenol

Technical Data

IUPAC Name:	N-(4-hydroxyphenyl)acetamide
Description:	Acetaminophen is a selective COX-2 inhibitor. It has antipyretic, analgesic, and anti-inflammatory effects.
Molecular Weight:	151.16
Molecular Formula:	C8H9NO2
Canonical SMILES:	CC(=O)NC1=CC=C(C=C1)O
InChI:	InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
InChI Key:	RZVAJINKPMORJF-UHFFFAOYSA-N
Boiling Point:	273.17 °C
Melting Point:	168-171 °C
Purity:	> 95 %
Density:	1.293 g/cm³
Solubility:	Soluble in DMSO, Ethanol, Methanol
Appearance:	White solid
Storage:	Store at -20 °C
MDL:	MFCD00002328
LogP:	1.42360
Quality Standard:	In-house
pH:	Saturated aqueous solution: 5.5-6.5
Stability:	Stable under recommended storage conditions
Vapor Pressure:	0.000007 [mmHg]

GHS Hazard Statement:	H302 (99.05%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P272, P273, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
34383603	20210801	Multi- and Transgenerational Outcomes of an Exposure to a Mixture of Endocrine-Disrupting Chemicals (EDCs) on Puberty and Maternal Behavior in the Female Rat	Environmental health perspectives
33971260	20210615	Caffeine disrupts ataxia telangiectasia mutated gene-related pathways and exacerbates acetaminophen toxicity in human fetal immortalized hepatocytes	Toxicology
33819548	20210601	Testing in vitro tools for the prediction of cholestatic liver injury induced by non-pharmaceutical chemicals	Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
33887374	20210530	Interleukin 33 mediates hepatocyte autophagy and innate immune response in the early phase of acetaminophen-induced acute liver injury	Toxicology
33662127	20210527	FXR-Deoxycholic Acid-TNF-α Axis Modulates Acetaminophen-Induced Hepatotoxicity	Toxicological sciences : an official journal of the Society of Toxicology

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:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	151.063328530
Rotatable Bond Count:	1
Topological Polar Surface Area:	49.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5