3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione - CAS 5081-87-8

Catalog:	BB027226
Product Name:	3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione
CAS:	5081-87-8
Synonyms:	3-(2-chloroethyl)-1H-quinazoline-2,4-dione

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Computed Properties

IUPAC Name:	3-(2-chloroethyl)-1H-quinazoline-2,4-dione
Description:	3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione (CAS# 5081-87-8) is used in preparation of Ketanserin.
Molecular Weight:	224.64
Molecular Formula:	C10H9ClN2O2
Canonical SMILES:	C1=CC=C2C(=C1)C(=O)N(C(=O)N2)CCCl
InChI:	InChI=1S/C10H9ClN2O2/c11-5-6-13-9(14)7-3-1-2-4-8(7)12-10(13)15/h1-4H,5-6H2,(H,12,15)
InChI Key:	HWFSVCPXNLEACG-UHFFFAOYSA-N
Melting Point:	195-197 ℃ (lit.)
Purity:	95 %
Density:	1.358 g/cm³
Appearance:	White solid
MDL:	MFCD00044732
LogP:	0.92860

Publication Number	Title	Priority Date
CN-112142760-A	Ketanserin intermediate and preparation method of ketanserin	20201020
CN-106866625-B	Preparation method of ketanserin	20170117
EP-3174864-A2	Vmat inhibitory compounds	20140731
JP-2017523245-A	VMAT inhibitor compounds	20140731
US-2016031852-A1	Vmat inhibitory compounds	20140731

PMID	Publication Date	Title	Journal
11262080	20010301	Antimitotic antitumor agents: synthesis, structure-activity relationships, and biological characterization of N-aryl-N'-(2-chloroethyl)ureas as new selective alkylating agents	Journal of medicinal chemistry

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GHS Hazard Statement:	H302 (97.56%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	283
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	224.0352552
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	224.0352552
Rotatable Bond Count:	2
Topological Polar Surface Area:	49.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2