3-(2-Piperidinoethyl)-5-phenylisoxazole citrate

2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;5-phenyl-3-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole

CAS: 985-84-2

Molecular Formula	`C22H28N2O8`
Molecular Weight	448.5 g/mol
Topological Polar Surface Area	165.0 A2
Hydrogen Bond Donors	4
Hydrogen Bond Acceptors	9
Rotatable Bonds	8
Exact Mass	448.18457
Heavy Atoms	32
Complexity	481.0

Chemical Identifiers

CAS Number	985-84-2
SMILES	`C1CC[NH+](CC1)CCC2=NOC(=C2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O`
InChIKey	`PVXAECMKNYIEOD-UHFFFAOYSA-N`

📖 Product Overview

3-(2-Piperidinoethyl)-5-phenylisoxazole citrate (CAS: 985-84-2) is a chemical compound with molecular formula C22H28N2O8 and molecular weight 448.5 g/mol. Its IUPAC systematic name is 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;5-phenyl-3-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole. Topological Polar Surface Area 165.0 A2 Hydrogen Bond Donors 4 Hydrogen Bond Acceptors 9 Rotatable Bonds 8 Exact Mass 448.18457 Heavy Atoms 32 Complexity 481.0 InChI Key: PVXAECMKNYIEOD-UHFFFAOYSA-N. SMILES: C1CC[NH+](CC1)CCC2=NOC(=C2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O.

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