3,4-Dihydro-2(1H)-quinolinone - CAS 553-03-7

Catalog:	BB028991
Product Name:	3,4-Dihydro-2(1H)-quinolinone
CAS:	553-03-7
Synonyms:	3,4-dihydro-1H-quinolin-2-one

Technical Data

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Computed Properties

IUPAC Name:	3,4-dihydro-1H-quinolin-2-one
Description:	3,4-Dihydro-2(1H)-quinolinone (CAS# 553-03-7) is used to prepare potent bicyclic peptide deformylase inhibitors with antibacterial effects. It is also used to synthetisze substituted iminopiperidines as inhibitors of human nitric oxide synthase isoforms.
Molecular Weight:	147.17
Molecular Formula:	C9H9NO
Canonical SMILES:	C1CC(=O)NC2=CC=CC=C21
InChI:	InChI=1S/C9H9NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,5-6H2,(H,10,11)
InChI Key:	TZOYXRMEFDYWDQ-UHFFFAOYSA-N
Boiling Point:	328 °C
Density:	1.14 g/cm³ (20°C)
MDL:	MFCD00016722
LogP:	1.70930

Publication Number	Title	Priority Date
US-2021188807-A1	Compounds active towards nuclear receptors	20191220
US-2021188828-A1	Compounds active towards nuclear receptors	20191220
WO-2021124277-A1	Compounds active towards nuclear receptors	20191220
WO-2021124279-A1	Compounds active towards nuclear receptors	20191220
WO-2021122692-A1	Textile coated with malodor reducing polymers	20191218

PMID	Publication Date	Title	Journal
23466229	20130401	PF-04859989 as a template for structure-based drug design: identification of new pyrazole series of irreversible KAT II inhibitors with improved lipophilic efficiency	Bioorganic & medicinal chemistry letters
22798890	20120701	3-Eth-oxy-methyl-1,4-dihydro-quinolin-4-one	Acta crystallographica. Section E, Structure reports online
22295903	20120323	Aflaquinolones A-G: secondary metabolites from marine and fungicolous isolates of Aspergillus spp	Journal of natural products
22084036	20111209	Synthesis of tripeptide mimetics based on dihydroquinolinone and benzoxazinone scaffolds	Chemistry (Weinheim an der Bergstrasse, Germany)
21699209	20110811	Design, synthesis, and biological evaluation of 3,4-dihydroquinolin-2(1H)-one and 1,2,3,4-tetrahydroquinoline-based selective human neuronal nitric oxide synthase (nNOS) inhibitors	Journal of medicinal chemistry

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Related Functional Groups

Quinoline/Isoquinoline

[927800-47-3]
4-Chloro-6-fluoro-2-trichloromethyl-quinoline
[30740-95-5]
6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydrochloride
[892874-65-6]
2,7-Dimethylquinoline-3-carboxylic acid ethyl ester
[1203578-65-7]
7-Bromo-2-phenylquinoline
[312713-96-5]
7-Chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
[1245816-24-3]
8-(Tributylstannyl)isoquinoline

GHS Hazard Statement:	H302 (99.23%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P272, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	167
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	147.068413911
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	147.068413911
Rotatable Bond Count:	0
Topological Polar Surface Area:	29.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1