| CAS Number | 1271093-64-1 |
| Catalog Number | AG01BB5C |
| Chemical Name | 1-(4-Chloro-2-cyanophenyl)-4-methylpiperidine-4-carboxylic acid |
| IUPAC Name | 1-(4-chloro-2-cyanophenyl)-4-methylpiperidine-4-carboxylic acid |
| InChI | InChI=1S/C14H15ClN2O2/c1-14(13(18)19)4-6-17(7-5-14)12-3-2-11(15)8-10(12)9-16/h2-3,8H,4-7H2,1H3,(H,18,19) |
| InChI Key | QZCCRRUGFGJEHA-UHFFFAOYSA-N |
| MDL Number | MFCD19111209 |
| Molecular Formula | C14H15ClN2O2 |
| Molecular Weight | 278.7341 |
| SMILES | ClC1=CC(=C(C=C1)N1CCC(CC1)(C(=O)O)C)C#N |
| Synonyms | 1-(4-chloro-2-cyanophenyl)-4-methylpiperidine-4-carboxylic acid,
1271093-64-1,
ZINC62843643,
AKOS006191887,
IMED1095312543,
EN300-212288,
Z2070537579,
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| Complexity | 396 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 278.082g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 278.736g/mol |
| Monoisotopic Mass | 278.082g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 64.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
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Certificate of Analysis
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