2-Aminoacetophenone hydrochloride - CAS 5468-37-1

Name: 2-Aminoacetophenone hydrochloride
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB028770
Product Name:	2-Aminoacetophenone hydrochloride
CAS:	5468-37-1
Synonyms:	2-amino-1-phenylethanone;hydrochloride

Technical Data

IUPAC Name:	2-amino-1-phenylethanone;hydrochloride
Description:	Mixed Salt of α-Aminoacetophenone, used in the preparation og pseudopeptidic inhibitors of human sirtuins1-3. This action effectually displays antiproliferative protperties in cancer cells. Also used in the preparation of dual δ/μopiod receptor agonists.
Molecular Weight:	171.62
Molecular Formula:	C8H10ClNO
Canonical SMILES:	C1=CC=C(C=C1)C(=O)CN.Cl
InChI:	InChI=1S/C8H9NO.ClH/c9-6-8(10)7-4-2-1-3-5-7;/h1-5H,6,9H2;1H
InChI Key:	CVXGFPPAIUELDV-UHFFFAOYSA-N
Boiling Point:	247.3 °C at 760 mmHg
Melting Point:	194 °C
Purity:	96 %
Density:	1.084 g/cm³
Appearance:	Off-white crystalline
Storage:	Refrigerator (+4 °C)
MDL:	MFCD00012873
LogP:	2.33030

GHS Hazard Statement:	H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
30599194	20190315	End-product inhibition of skatole-metabolising enzymes CYP1A, CYP2A19 and CYP2E1 in porcine and piscine hepatic microsomes	Toxicology letters
23571415	20130601	Structure-based identification of OATP1B1/3 inhibitors	Molecular pharmacology
23086840	20130101	QSAR and metabolic assessment tools in the assessment of genotoxicity	Methods in molecular biology (Clifton, N.J.)
21701048	20111201	Potential sources of 2-aminoacetophenone to confound the Pseudomonas aeruginosa breath test, including analysis of a food challenge study	Journal of breath research
21829370	20110801	A quorum sensing regulated small volatile molecule reduces acute virulence and promotes chronic infection phenotypes	PLoS pathogens

Complexity:	116
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	171.0450916
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	171.0450916
Rotatable Bond Count:	2
Topological Polar Surface Area:	43.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0