Vitas-M small molecule compound

methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

Catalog ID
STK363314
SMILES CCOc1cc(cc(c1O)Br)C1C(=C(C)NC2=C1C(=O)CC(C2)(C)C)C(=O)OC

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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.

We do not supply quantities above 5 g.

Structure and other identifiers

2D representation rendered from the SMILES, with core physicochemical data.
Formula C22H26BrNO5 MW 464.36 g/mol Purity >90% as per NMR
InChI
InChI=1S/C22H26BrNO5/c1-6-29-16-8-12(7-13(23)20(16)26)18-17(21(27)28-5)11(2)24-14-9-22(3,4)10-15(25)19(14)18/h7-8,18,24,26H,6,9-10H2,1-5H3
InChIKey
AIDYNDZWFRGOAV-UHFFFAOYSA-N
Synonyms

CCOC1=C(C(=CC(=C1)C2C3=C(CC(CC3=O)(C)C)NC(=C2C(=O)OC)C)Br)O
InChI=1SC22H26BrNO5c162916812(713(23)20(16)26)1817(21(27)285)11(2)2414922(34)1015(25)19(14)18h78182426H6910H215H3
methyl4(3bromo5ethoxy4hydroxyphenyl)277trimethyl5oxo145678hexahydroquinoline3carboxylate
methyl4(3bromo5ethoxy4hydroxyphenyl)277trimethyl5oxo1468tetrahydroquinoline3carboxylate
MFCD01133755
ZINC000004067002
ZINC000004067003

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Available files

Download the SDF, MOL, 3D structure and SDS documents from Vitas-M.