Vitas-M small molecule compound

2-(4-ethylphenyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid

Catalog ID
STK384117
SMILES CCc1ccc(cc1)N1CC23C(C1=O)C(C(O3)C=C2)C(=O)O

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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 C17H17NO4 MW 299.33 g/mol Purity >90% as per NMR
InChI
InChI=1S/C17H17NO4/c1-2-10-3-5-11(6-4-10)18-9-17-8-7-12(22-17)13(16(20)21)14(17)15(18)19/h3-8,12-14H,2,9H2,1H3,(H,20,21)
InChIKey
BNIHANGYWGPWGD-UHFFFAOYSA-N
Synonyms

(3aS6R7aR)2(4ethylphenyl)1oxo123677ahexahydro3a6epoxyisoindole7carboxylicacid
2(4ethylphenyl)1oxo123677ahexahydro3a6epoxyisoindole7carboxylicacid
CCC1=CC=C(C=C1)N2CC34C=CC(O3)C(C4C2=O)C(=O)O
CCc1ccc(cc1)N1C(C@@)23(C@H)(C1=O)C((C@H)(O3)C=C2)C(=O)O
InChI=1SC17H17NO4c12103511(6410)189178712(2217)13(16(20)21)14(17)15(18)19h381214H29H21H3(H2021)
MFCD04041451
ZINC000000803180
ZINC000013471447

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Available files

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