AG0038J3

93703-24-3 | 8-Bromo-3-methyl-xanthine

AG0038J3

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CAS Number	93703-24-3
Catalog Number	AG0038J3(AGN-PC-0K6O23)
Chemical Name	8-Bromo-3-methyl-xanthine
IUPAC Name	8-bromo-3-methyl-7H-purine-2,6-dione
InChI	InChI=1S/C6H5BrN4O2/c1-11-3-2(8-5(7)9-3)4(12)10-6(11)13/h1H3,(H,8,9)(H,10,12,13)
InChI Key	QTEQVEJOXGBDGI-UHFFFAOYSA-N
MDL Number	MFCD00462528
Molecular Formula	C6H5BrN4O2
Molecular Weight	245.0335
SMILES	O=C(N1)N(C)C2=C(NC(Br)=N2)C1=O
Synonyms	93703-24-3, 8-Bromo-3-methyl-1H-purine-2,6(3H,7H)-dione, 8-BROMO-3-METHYL-XANTHINE, 8-bromo-3-methylxanthine, 3-methyl-8-bromoxanthine, 8-bromo-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, 8-Bromo-3-methyl-3,7-dihydropurine-2,6-dione, 8-bromo-3-methyl-3,7-dihydro-1H-purine-2,6-dione, 8-bromo-3-methyl-7H-purine-2,6-dione, 8-Bromo-3-methyl-3,9-dihydro-purine-2,6-dione, 1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-3-methyl-, 8-BROMO-3-METHYL-3,7-DIHYDRO-PURINE-2,6-DIONE, 8-bromo3-Methyl-xanthine, C6H5BrN4O2, 3-methyl-8-bromo-xanthine, 8-bromo-3-methyl xanthine, AC1LU7C8, Oprea1_287813, Oprea1_865455, SCHEMBL1241218, SCHEMBL15924314, CTK5H2842, KS-00000IGA, DTXSID50364285, QTEQVEJOXGBDGI-UHFFFAOYSA-N, HMS1649I20, BCP12331, ANW-54205, BBL012668, MFCD00462528, STK656575, STK803300, AKOS000267178, AKOS005587316, ZINC100007802, CS-W019625, MCULE-3558569080, RP28674, AC-26251, AS-19142, BC005113, SC-48804, SY038324, AB0031644, DB-079665, B4134, FT-0688013, X4791, MFCD00462528 (95%), M-9746, MLS-0463078.0001, 8-bromo-3-methyl-1H-purine-2,6(3H,9H)-dione, SR-01000506601, 8-bromo-3-methyl-1H-purine-2,6(3H,7H)- dione, J-519386, SR-01000506601-1, F0373-0001, F0381-3715, 8-bromo-6-hydroxy-3-methyl-3,7-dihydro-2H-purin-2-one, 1H-PURINE-2,6-DIONE, 8-BROMO-3,9-DIHYDRO-3-METHYL-, 8-BROMO-3,9-DIHYDRO-3-METHYL-1H-PURINE-2,6-DIONE, ZINC01518754, ACN-028591, CB10372, CID1548797, CS-O-32157, 8-Bromo-3-methyl-3,7-dihydro-purine-2,6-dione, 97% - 1G 1g, 8-Bromo-3-methyl-xanthine/8-bromo-3-methyl-1H-purine-2,6(3H,7H)-dione,

Complexity	271
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	243.96g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	245.036g/mol
Monoisotopic Mass	243.96g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	78.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard statements	H302-H315-H319-H335
Precuationary statements	P261-P305+P351+P338
Siginal words

Certificate of Analysis

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