6-Chloro-3H-quinazolin-4-one - CAS 16064-14-5

Catalog:	BB011652
Product Name:	6-Chloro-3H-quinazolin-4-one
CAS:	16064-14-5
Synonyms:	6-chloro-3H-quinazolin-4-one; 6-chloro-3H-quinazolin-4-one

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Computed Properties

IUPAC Name:	6-chloro-3H-quinazolin-4-one
Description:	6-Chloro-3H-quinazolin-4-one (CAS# 16064-14-5) is a useful research chemical.
Molecular Weight:	180.59
Molecular Formula:	C8H5ClN2O
Canonical SMILES:	C1=CC2=C(C=C1Cl)C(=O)NC=N2
InChI:	InChI=1S/C8H5ClN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
InChI Key:	GOBVWEUSCRFCPB-UHFFFAOYSA-N
Boiling Point:	356.1 °C at 760 mmHg
Density:	1.5 g/cm³
MDL:	MFCD00182168
LogP:	1.98880

Publication Number	Title	Priority Date
CN-112159404-A	Preparation method of tocaintinib	20201016
CN-111116552-A	Quinazolinone compound and preparation method thereof	20200117
CN-110981817-A	Quinazoline amide compound and application thereof	20191228
WO-2021116706-A1	COMPOUNDS AND THEIR USE FOR THE TREATMENT OF Î±1-ANTITRYPSIN DEFICIENCY	20191213
JP-2021512136-A	Condensation ring compound	20181109

PMID	Publication Date	Title	Journal
22365563	20120401	Synthesis and SAR optimization of quinazolin-4(3H)-ones as poly(ADP-ribose)polymerase-1 inhibitors	European journal of medicinal chemistry

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Related Functional Groups

Quinazolines

[199114-62-0]
2-(Chloromethyl)-3-methylquinazolin-4(3H)-one
[20197-97-1]
2-Chloro-6-methoxyquinazolin-4(3H)-one
[959236-83-0]
8-(Trifluoromethoxy)quinazoline-2,4(1H,3H)-dione
[119-24-4]
Folic Acid EP Impurity D (Methotrexate EP Impurity D)
[202475-65-8]
N-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine
[21599-37-1]
2-Amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one

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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+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	229
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.0090405
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	180.0090405
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3