| CAS Number | 92598-79-3 |
| Catalog Number | AG003TSC(AGN-PC-0W0DWE) |
| Chemical Name | Pilocarpic Acid Sodium Salt |
| IUPAC Name | sodium;(2R,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate |
| InChI | 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 |
| InChI Key | YGXGGGNCVNXKBE-KXNXZCPBSA-M |
| MDL Number | MFCD21363785 |
| Molecular Formula | C11H17N2NaO3 |
| Molecular Weight | 248.2540 |
| SMILES | [Na+].CC[C@@H]([C@H](CO)Cc1cncn1C)C(=O)[O-] |
| Synonyms | Sodium Pilocarpate,
Isopilocarpic Acid Sodium Salt,
101769-87-3,
Pilocarpic Acid Sodium Salt,
92598-79-3,
Isopilocarpinate Sodium Salt,
Isopilocarpinic Acid Sodium Salt,
YGXGGGNCVNXKBE-KXNXZCPBSA-M,
FT-0670480,
1,2-Seco-3-isopilocarpin-2-oic Acid Sodium Salt,
(|AR,|AR)-|A-Ethyl-|A-(hydroxymethyl)-1-methyl-1H-imidazole-5-butanoic Acid Sodium Salt,
sodium;(2R,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate,
(2R,3R)-2-Ethyl-3-(hydroxymethyl)-4-(1-methyl-1H-imidazol-5-yl)butanoic Acid Sodium Salt (Isopilocarpic Acid Sodium Salt),
[R-(R*,R*)]-|A-Ethyl-|A-(hydroxymethyl)-1-methyl-1H-imidazole-5-butanoic Acid Monosodium Salt,
[S-(R*,S*)]-|A-Ethyl-|A-(hydroxymethyl)-1-methyl-1H-Imidazole-5-butanoic Acid Monosodium Salt,
|
| Complexity | 241 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 248.114g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 248.258g/mol |
| Monoisotopic Mass | 248.114g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 78.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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