919778-41-9 Purity
95%
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Specification
PubChem CID 71749484.
The molecular formula is C11H17N2NaO3.
The synonyms are Isopilocarpic Acid Sodium Salt, Sodium Pilocarpate, Pilocarpic Acid Sodium Salt.
The molecular weight is 248.25 g/mol.
The IUPAC name is sodium;(2R,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate.
The InChI of Pilocarpic acid sodium salt is InChI=1S/C11H18N2O3.Na/c1-3-10(11(15)16)8(6-14)4-9-5-12-7-13(9)2;/h5,7-8,10,14H,3-4,6H2,1-2H3,(H,15,16);/q;+1/p-1/t8-,10+;/m0./s1.
The InChIKey is YGXGGGNCVNXKBE-KXNXZCPBSA-M.
The canonical SMILES is CCC(C(CC1=CN=CN1C)CO)C(=O)[O-].[Na+].
The hydrogen bond donor count is 1.
Yes, Pilocarpic acid sodium salt is canonicalized.