AG00375L

5878-61-5 | 1H-Purine-2,6-dione,7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-

AG00375L

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CAS Number	5878-61-5
Catalog Number	AG00375L(AGN-PC-0JK61K)
Chemical Name	1H-Purine-2,6-dione,7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-
EC Number	227-553-2
IUPAC Name	7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione
InChI	InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3
InChI Key	QCIARNIKNKKHFH-UHFFFAOYSA-N
MDL Number	MFCD00005760
Molecular Formula	C9H11ClN4O2
Molecular Weight	242.6622
NSC Number	337614
SMILES	ClCCn1cnc2c1c(=O)n(C)c(=O)n2C
UNII	Y7202UN6B7
Synonyms	7-(2-chloroethyl)theophylline, benaphyllin, 7-(2-Chloroethyl)theophylline, 5878-61-5, Benaphyllin, Eupnophile, 7-(Chloroethyl)theophylline, Theophylline, 7-(2-chloroethyl)-, beta-Chloroethyltheophylline, NSC 337614, UNII-Y7202UN6B7, 7-(beta-Chlorethyl)theophylline, 7-CHLOROETHYLTHEOPHYLLINE, EINECS 227-553-2, 1H-Purine-2,6-dione, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-, BRN 0251755, .beta.-Chloroethyltheophylline, CHEMBL23903, 7-(2-Chloroethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione, QCIARNIKNKKHFH-UHFFFAOYSA-N, 7-(2-Chloroethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione, 7-(2-Chloroethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione, Y7202UN6B7, 7-(.beta.-Chlorethyl)theophylline, 7-(.beta.-Chloroethyl)theophylline, 7-(2-Chloroethyl)-1,3-dimethyl-(1H,3H)-purine-2,6-dione, 7-(2-Chloroethyl)-1,3-dimethylxanthine, 1,3-Dimethyl-7-( beta-chloroethyl)xanthine, 1H-Purine-2,6-dione,7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-, AE-641/00846053, 7-(2-chloroethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, 7-(2-chloroethyl)-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione, 7-(beta-Chloroethyl)theophylline, Spectrum_001908, SpecPlus_000791, AC1Q3ZGU, Spectrum2_001817, Spectrum3_001020, Spectrum4_001150, Spectrum5_001734, AC1L1CG0, BSPBio_002779, KBioGR_001699, KBioSS_002446, ZINC999, 4-26-00-02346 (Beilstein Handbook Reference), MLS001048889, DivK1c_006887, SCHEMBL515987, SPBio_001833, Chloroethyltheophylline (Related), CTK5A8880, KBio1_001831, KBio2_002440, KBio2_005008, KBio2_007576, KBio3_001999, DTXSID80207510, CHEBI:107641, HMS2268J18, BDBM50025584, CCG-39948, KM0242, MFCD00005760, NSC337614, SBB005578, STK526074, 7-(2-Chloroethyl)theophylline, 97%, AKOS005459325, GS-6128, MCULE-9073649637, NSC-337614, 7-(beta-CHLOROETHYL)-THEOPHYLLINE, KS-0000137C, NCGC00178475-01, CC-23016, SMR000387086, ZB000216, DB-053265, LS-149448, FT-0635895, ST50298839, WLN: T56 BN DN FNVNVJ B2G F1 H1, AB00053252-09, 7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione, C-30389, BRD-K52592505-001-02-4, I14-94190, 1H-Purine-2, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-, 7-(2-Chloro-ethyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione, 1H-Purine-2,6-dione, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl- (9CI), 7-(2-Chloroethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione #, 7- THEOPHYLLINE, C9H11ClN4O2, C9-H11-Cl-N4-O2, CID1882, C2748,

Complexity	325
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	242.057g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	242.663g/mol
Monoisotopic Mass	242.057g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	58.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P264-P270-P301+P312+P330-P501
UN Code

Certificate of Analysis

Lot Number