3,4-Dihydro-1-isoquinolinone - CAS 1196-38-9

Catalog:	BB004562
Product Name:	3,4-Dihydro-1-isoquinolinone
CAS:	1196-38-9
Synonyms:	3,4-dihydro-2H-isoquinolin-1-one; 3,4-dihydro-2H-isoquinolin-1-one

Technical Data

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Computed Properties

IUPAC Name:	3,4-dihydro-2H-isoquinolin-1-one
Description:	3,4-Dihydro-1-isoquinolinone (CAS# 1196-38-9) is a useful research chemical.
Molecular Weight:	147.17
Molecular Formula:	C9H9NO
Canonical SMILES:	C1CNC(=O)C2=CC=CC=C21
InChI:	InChI=1S/C9H9NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11)
InChI Key:	YWPMKTWUFVOFPL-UHFFFAOYSA-N
Boiling Point:	388.1 °C at 760 mmHg
Density:	1.142 g/cm³
Storage:	Sealed in dry, 2-8 °C
MDL:	MFCD00853963
LogP:	1.30130

Publication Number	Title	Priority Date
EP-3891138-A1	Fibroblast activation protein ligands for targeted delivery applications	20200212
WO-2021160825-A1	Fibroblast activation protein ligands for targeted delivery applications	20200212
WO-2021155367-A2	Negative allosteric modulation of glun3-containing n-methyl-d-aspartate receptors	20200130
US-2021228562-A1	Irak degraders and uses thereof	20191217
WO-2021126728-A1	Prmt5 inhibitors	20191217

PMID	Publication Date	Title	Journal
21784633	20110915	Identification of novel allosteric modulators for the G-protein coupled US28 receptor of human cytomegalovirus	Bioorganic & medicinal chemistry letters
20882963	20101108	Design, synthesis, and in vitro evaluation of potential West Nile virus protease inhibitors based on the 1-oxo-1,2,3,4-tetrahydroisoquinoline and 1-oxo-1,2-dihydroisoquinoline scaffolds	Journal of combinatorial chemistry
21583149	20090514	Methyl trans-(±)-1-oxo-2-phenethyl-3-(thio-phen-2-yl)-1,2,3,4-tetra-hydro-isoquinoline-4-carboxyl-ate	Acta crystallographica. Section E, Structure reports online
21201159	20080917	trans-rac-[1-Oxo-2-phenethyl-3-(2-thien-yl)-1,2,3,4-tetra-hydro-isoquinolin-4-yl]methyl 4-methyl-benzene-sulfonate	Acta crystallographica. Section E, Structure reports online
17822096	20070801	Quinoline and derivatives at a tar oil contaminated site: hydroxylated products as indicator for natural attenuation?	Environmental science & technology

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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:	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:	1.2