| CAS Number | 689141-95-5 |
| Catalog Number | AG00IBVS(AGN-PC-04HAIK) |
| Chemical Name | 4-Chloro-2-(piperidin-1-yl)benzonitrile |
| IUPAC Name | 4-chloro-2-piperidin-1-ylbenzonitrile |
| InChI | InChI=1S/C12H13ClN2/c13-11-5-4-10(9-14)12(8-11)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2 |
| InChI Key | RCDRDHWZPRRGDW-UHFFFAOYSA-N |
| MDL Number | MFCD09865160 |
| Molecular Formula | C12H13ClN2 |
| Molecular Weight | 220.6980 |
| SMILES | N#Cc1ccc(cc1N1CCCCC1)Cl |
| Synonyms | 4-Chloro-2-(piperidin-1-yl)benzonitrile,
689141-95-5,
SCHEMBL6643577,
ZINC45028124,
AKOS012392717,
MCULE-2184495497,
4-chloro-2-(1-piperidinyl)benzonitrile,
Benzonitrile, 4-chloro-2-(1-piperidinyl)-,
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| Complexity | 252 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 220.077g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 220.7g/mol |
| Monoisotopic Mass | 220.077g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 27A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
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Certificate of Analysis
Lot Number