AG00ECYW

57564-94-0 | 5-chloro-3-methylsulfanyl-2,4,9-triazabicyclo[4.3.0]nona-2,4,7,10-tetraene

AG00ECYW

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CAS Number	57564-94-0
Catalog Number	AG00ECYW(AGN-PC-0LQ1CV)
Chemical Name	5-chloro-3-methylsulfanyl-2,4,9-triazabicyclo[4.3.0]nona-2,4,7,10-tetraene
IUPAC Name	4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
InChI	InChI=1S/C7H6ClN3S/c1-12-7-10-5(8)4-2-3-9-6(4)11-7/h2-3H,1H3,(H,9,10,11)
InChI Key	WEGGBXZHIWVHOI-UHFFFAOYSA-N
MDL Number	MFCD09025769
Molecular Formula	C7H6ClN3S
Molecular Weight	199.6606
NSC Number	70903
SMILES	ClC=1C2=C(N=C(N1)SC)NC=C2
Synonyms	4-chloro-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine, 57564-94-0, 4-chloro-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine, 4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine, 4-chloro-2-methylthiopyrrolo[2,3-d]pyrimidine, 1H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-2-(methylthio)-, NSC70903, PubChem17831, ACMC-209lz3, AC1NT53L, SCHEMBL2564796, CTK5A7073, DTXSID90415907, WEGGBXZHIWVHOI-UHFFFAOYSA-N, KS-00000HG4, ZINC5641015, ANW-32749, MFCD09025769, NSC-70903, SC1201, AKOS006291556, AKOS028109008, AN-2430, PB29575, RP09052, AJ-54453, AK-27591, BP-20050, BR-27591, CJ-12680, DS-10844, AB0033620, DB-028077, ST1191200, TC-068538, 4CH-008033, FT-0645662, X7285, S-6875, 4-chloro-2-methylthiopyrrolo[2,3-d]-pyrimidine, 4-chloro-2-methylthiopyrrolo[2,3-d] -pyrimidine, 2-Methylthio-4-chloro-7H-pyrrolo[2,3-d]pyrimidine, J-514905, 4-chloro-2-methylmercapto-7H-pyrrolo[2,3-d]pyrimidine, 7H-pyrrolo[2,3-d]pyrimidine, 4-chloro-2-(methylthio)-, 7H-Pyrrolo[2,3-d]pyrimidine,4-chloro-2-(methylthio)-, 4-Chloro-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine, AldrichCPR, 5-CHLORO-3-METHYLSULFANYL-2,4,9-TRIAZABICYCLO[4.3.0]NONA-2,4,7,10-TETRAENE, InChI=1/C7H6ClN3S/c1-12-7-10-5(8)4-2-3-9-6(4)11-7/h2-3H,1H3,(H,9,10,11, Not Available, C7H6ClN3S, CID5324414,

Complexity	169
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	198.997g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	199.656g/mol
Monoisotopic Mass	198.997g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	66.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H317-H319
Packing Group	Ⅲ
Precautionary statements	P280-P305+P351+P338
UN Code	UN 2811

Certificate of Analysis

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