| CAS Number | 1019323-95-5 |
| Catalog Number | AG00H9OF(AGN-PC-0WRAA8) |
| Chemical Name | 2-(4-Ethylpiperazino)isonicotinic acid |
| IUPAC Name | 2-(4-ethylpiperazin-1-yl)pyridine-4-carboxylic acid |
| InChI | InChI=1S/C12H17N3O2/c1-2-14-5-7-15(8-6-14)11-9-10(12(16)17)3-4-13-11/h3-4,9H,2,5-8H2,1H3,(H,16,17) |
| InChI Key | FAKNXFPZRGXHJR-UHFFFAOYSA-N |
| MDL Number | MFCD11132193 |
| Molecular Formula | C12H17N3O2 |
| Molecular Weight | 235.2823 |
| SMILES | CCN1CCN(C2=NC=CC(C(O)=O)=C2)CC1 |
| Synonyms | 1019323-95-5,
2-(4-Ethylpiperazino)isonicotinic acid,
2-(4-Ethylpiperazin-1-yl)isonicotinic acid,
4-pyridinecarboxylic acid,2-(4-ethyl-1-piperazinyl)-,
ZINC19845295,
AKOS000214161,
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| Complexity | 265 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 235.132g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 235.287g/mol |
| Monoisotopic Mass | 235.132g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 56.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -1.3 |
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Certificate of Analysis
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