AG0076TT

118292-40-3 | ethyl 6-[2-(4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran-6-yl)ethynyl]pyridine-3-carboxylate

AG0076TT

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CAS Number	118292-40-3
Catalog Number	AG0076TT(AGN-PC-0JK784)
Chemical Name	ethyl 6-[2-(4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran-6-yl)ethynyl]pyridine-3-carboxylate
EC Number	601-516-4
IUPAC Name	ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
InChI	InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3
InChI Key	OGQICQVSFDPSEI-UHFFFAOYSA-N
MDL Number	MFCD00867628
Molecular Formula	C21H21NO2S
Molecular Weight	351.4619
SMILES	O=C(C1=CC=C(C#CC2=CC=C3C(C(C)(C)CCS3)=C2)N=C1)OCC
UNII	81BDR9Y8PS
Synonyms	AGN 190168, AGN-190168, ethyl 6-(2-(4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate, tazarotene, Tazorac, tazarotene, 118292-40-3, Tazorac, Zorac, Avage, Ethyl 6-((4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate, AGN-190168, Fabior, Tazarotene [USAN:INN], AGN 190168, Tazarotene (Avage), Zora, UNII-81BDR9Y8PS, C21H21NO2S, 81BDR9Y8PS, CHEMBL1657, CHEBI:32184, OGQICQVSFDPSEI-UHFFFAOYSA-N, ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]pyridine-3-carboxylate, 3-Pyridinecarboxylic acid, 6-((3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl)-, ethyl ester, NCGC00167525-01, ethyl 6-(2-(4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate, ethyl 6-[(4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)ethynyl]nicotinate, DSSTox_CID_26691, DSSTox_RID_81825, ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate, DSSTox_GSID_46691, Q-102516, tazaroteno, tazarotenum, Suretin, Tazoral, 6-(4,4-Dimethyl-thiochroman-6-ylethynyl)-nicotinic acid ethyl ester, ethyl 6-[2-(4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran-6-yl)ethynyl]pyridine-3-carboxylate, Ethyl 6-((4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate;6-(4,4-dimethyl-thiochroman-6-ylethynyl)-nicotinic acid ethyl ester, Tazorac (TN), Avage (TN), CAS-118292-40-3, Acnitaz, ethyl 6-(2-(4,4-dimethylthiochroman-6-yl)-ethynyl)nicotinate, Ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)-ethynyl]nicotinate, Ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]nicotinate, Tazarotene (JAN/USAN/INN), Tazarotene [USAN:INN:BAN], Zorac|||Tazorac, Tazarotene(Avage), Tazarotene,(S), Fabior (TN), PubChem24431, Tazorac;Avage;Zora;Avage, SCHEMBL3134, MLS003915630, BIDD:GT0293, AC1L1K88, GTPL6952, DTXSID5046691, CTK8B4490, HMS3655K05, ACT06773, BCP22966, EBD38650, ethyl 6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl] nicotinate, ZINC1542199, Tox21 112522, Tox21_112522, ABP000994, AC-755, AGN190168, ANW-45265, BDBM50265951, MFCD00867628, s1569, AKOS015902872, Tox21_112522_1, BS-1012, CS-1029, DB00799, RTR-034197, NCGC00167525-02, NCGC00167525-03, 3-Pyridinecarboxylic acid, 6-((3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl)-,ethyl ester, 4CA-1215, 6-[(3,4-Dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl]-3-pyridinecarboxylic acid ethyl ester, AJ-26850, AN-15540, BC201578, BR-73028, CC-34651, CJ-24315, HY-15388, SC-19506, SMR002096194, BCP0726000163, AB0012671, AB2000146, AX8041205, LS-130838, ST2419369, TR-034197, FT-0652578, SW220026-1, AGN190168, AGN-190168, C12531, D01132, S-7551, 15146-EP2275420A1, 15146-EP2295055A2, 15146-EP2295416A2, 15146-EP2298748A2, 15146-EP2298764A1, 15146-EP2298765A1, 15146-EP2298768A1, 15146-EP2305642A2, 15146-EP2308861A1, 15146-EP2311453A1, 15146-EP2311808A1, 15146-EP2311829A1, 15146-EP2314590A1, 15146-EP2316832A1, 15146-EP2316833A1, AB01274801-01, AB01274801_02, 292T403, C-23771, SR-01000931253, I14-1992, SR-01000931253-2, 6-(4,4-dimethylthiochroman-6-ylethynyl) nicotinic acid ethyl ester, Ethyl 6-[(4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate, 6-[2-(3,4-Dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl]- 3-pyridinecarboxylic Acid Ethyl Ester, 6-[2-(3,4-Dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl]-3-pyridinecarboxylic acid ethyl ester, 6-[2-(3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl]-3-pyridinecarboxylicacidethylester, Zorac (TN), D0BM5G, CID5381, Tazorac, Avage, Zora, Tazarotene, C21-H21-N-O2-S, CD-5789, CS-O-02438, A5710, T3108, A10894, C086827,

Complexity	547
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	351.129g/mol
Formal Charge	0
Heavy Atom Count	25
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	351.464g/mol
Monoisotopic Mass	351.129g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	64.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.9

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