AG003I0J

5081-87-8 | 3-(2-Chloroethyl)quinazoline-2,4(1H,3H)-dione

AG003I0J

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CAS Number	5081-87-8
Catalog Number	AG003I0J(AGN-PC-0JLRKY)
Chemical Name	3-(2-Chloroethyl)quinazoline-2,4(1H,3H)-dione
EC Number	225-795-3
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
MDL Number	MFCD00044732
Molecular Formula	C10H9ClN2O2
Molecular Weight	224.6437
SMILES	O=c1c2c([nH]c(=O)n1CCCl)cccc2
Synonyms	5081-87-8, 3-(2-chloroethyl)quinazoline-2,4(1h,3h)-dione, 3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione, 3-(2-chloroethyl)-1H-quinazoline-2,4-dione, HWFSVCPXNLEACG-UHFFFAOYSA-N, 3-(2-chloroethyl)-2-hydroxy-4(3H)-quinazolinone, AK115031, 3-(2-Chloro-ethyl)-1H-quinazoline-2,4-dione, 3-(2-Chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline, EINECS 225-795-3, 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, DTXSID5057757, CTK4J3201, CTK6H8375, BB_SC-08079, KS-00000N9T, ZX-AT020413, Tox21_113823, 7033AB, BBL012954, MFCD00044732, QC-622, SBB003327, STK675972, STL163825, ZINC15218208, AKOS002683900, AKOS005594276, DS-3971, MCULE-5862207575, OR26695, 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, 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, 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, 523-11-5,

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

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number