AG003I8Z

22821-75-6 | 4,6-DIMETHOXY-2-PIPERIDIN-4-YLPYRIMIDINE

AG003I8Z

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CAS Number	22821-75-6
Catalog Number	AG003I8Z(AGN-PC-0KKOEG)
Chemical Name	4,6-DIMETHOXY-2-PIPERIDIN-4-YLPYRIMIDINE
IUPAC Name	3-methylsulfonylbenzonitrile
InChI	InChI=1S/C8H7NO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-5H,1H3
InChI Key	VWPJXEYDYJQMBC-UHFFFAOYSA-N
MDL Number	MFCD04037969
Molecular Formula	C8H7NO2S
Molecular Weight	181.2117
SMILES	S(=O)(=O)(C)c1cc(C#N)ccc1
Synonyms	3-(Methylsulfonyl)benzonitrile, 22821-75-6, 3-methylsulfonylbenzonitrile, 3-methanesulfonylbenzonitrile, Benzonitrile,3-(methylsulfonyl)-, Benzonitrile, 3-(methylsulfonyl)-, MFCD04037969, AC1Q4GGU, m-methylsulfonylbenzonitrile, AC1MC45Q, 3-Cyanophenyl methyl sulphone, SCHEMBL410063, 3-(methylsulphonyl)benzonitrile, Jsp004605, CTK4F0271, KS-00000ECW, DTXSID10375539, VWPJXEYDYJQMBC-UHFFFAOYSA-N, ZINC154171, ZX-AT006627, 3-(methylsulfonyl)benzenecarbonitrile, 7781AD, FCH917835, OR7994, SBB089805, AKOS006227778, PS-6011, TRA0073317, ACM22821756, AJ-13169, AN-13517, CJ-01326, SC-27150, SY003353, ZB005688, AB0061415, AX8222817, TR-010692, FT-0638254, ST24041629, Y-8931, MFCD04037969 (97+%), C8H7NO2S, ZINC00154171, CID2761091, 4,6-Dimethoxy-2-piperidin-4-ylpyrimidine, 176225-10-8,

Complexity	293
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	181.02g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	181.209g/mol
Monoisotopic Mass	181.02g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	66.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
Signal Words	warning
UN Code

Certificate of Analysis

Lot Number