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5081-87-8,MFCD00044732
Catalog No.:AA003HXR
5081-87-8 | 3-(2-Chloroethyl)-2,4(1h,3h)-quinazolinedione
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Technical Information
Catalog Number:
AA003HXR
Chemical Name:
3-(2-Chloroethyl)-2,4(1h,3h)-quinazolinedione
CAS Number:
5081-87-8
Molecular Formula:
C10H9ClN2O2
Molecular Weight:
224.6437
MDL Number:
MFCD00044732
IUPAC Name:
3-(2-chloroethyl)-1H-quinazoline-2,4-dione
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
SMILES:
ClCCn1c(=O)[nH]c2c(c1=O)cccc2
EC Number:
225-795-3
Properties
Computed Properties
 
Complexity:
283  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.035g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
224.644g/mol
Monoisotopic Mass:
224.035g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
49.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2  

Synonyms
 
5081-87-8 
3-(2-chloroethyl)quinazoline-2,4(1h,3h)-dione 
ACMC-20anls 
AC1L2VX3 
AC1Q6JF1 
DSSTox_CID_31546 
DSSTox_RID_97431 
3-(2-Chloroethyl)(1H,3H)quinazoline-2,4-dione 
DSSTox_GSID_57757 
AC1Q3V49 
CHEMBL159446 
SCHEMBL4199990 
3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione 
DTXSID5057757 
CTK4J3201 
CTK6H8375 
BB_SC-08079 
KS-00000N9T 
ZX-AT020413 
Tox21_113823 
7033AB 
BBL012954 
MFCD00044732 
3-(2-chloroethyl)-1H-quinazoline-2,4-dione 
QC-622 
SBB003327 
STK675972 
STL163825 
ZINC15218208 
AKOS002683900 
AKOS005594276 
DS-3971 
MCULE-5862207575 
OR26695 
HWFSVCPXNLEACG-UHFFFAOYSA-N 
NCGC00253703-01 
AJ-67257 
SC-54407 
CAS-5081-87-8 
AX8079324 
DB-051848 
ST4050574 
FT-0613543 
3-(2-chloroethyl)-2,4(1H,3H)quinazolinedione 
3-(2-chloroethyl)-2-hydroxyquinazolin-4(3H)-one 
3-(2-chloroethyl)-2-hydroxy-4(3H)-quinazolinone 
AG-205/13450199 
C-49951 
SR-01000944776 
2,4(1H,3H)-Quinazolinedione, 3-(2-chloroethyl)- 
2,4(1H,3H)-Quinazolinedione,3-(2-chloroethyl)- 
3-(2-chloroethyl)-2(1H), 4(3H)-quinazolinedione 
3-(2-chloroethyl)-2,4-(1H,3H)-quinazolinedione 
SR-01000944776-1 
3-(2-chloroethyl)-1,3-dihydroquinazoline-2,4-dione 
3-(2-chloroethyl)-2-hydroxy-3-hydroquinazolin-4-one 
AK115031 
I14-61688 
3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione, 99% 
A2132/0089548 
C10H9ClN2O2 
C10-H9-Cl-N2-O2 
CID78766 
AR-1E6189 
ZINC03860560 
3- -2,4 -QUINAZOLINEDIONE 
ACN-028605 
3-(2-Chloro-ethyl)-1H-quinazoline-2,4-dione 
523-11-5 
3-(2-Chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline 
EINECS 225-795-3 
Literature

Title: Antimitotic antitumor agents: synthesis, structure-activity relationships, and biological characterization of N-aryl-N'-(2-chloroethyl)ureas as new selective alkylating agents.

Journal: Journal of medicinal chemistry 20010301

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