| CAS Number | 182181-32-4 |
| Catalog Number | AG00I15V(AGN-PC-02C65Q) |
| Chemical Name | 3-Chloro-4-(piperazin-1-yl)benzonitrile |
| IUPAC Name | 3-chloro-4-piperazin-1-ylbenzonitrile |
| InChI | InChI=1S/C11H12ClN3/c12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2 |
| InChI Key | MXPSPUJYQPNITO-UHFFFAOYSA-N |
| MDL Number | MFCD11038625 |
| Molecular Formula | C11H12ClN3 |
| Molecular Weight | 221.6861 |
| SMILES | ClC1=C(N2CCNCC2)C=CC(C#N)=C1 |
| Synonyms | 3-chloro-4-(piperazin-1-yl)benzonitrile,
182181-32-4,
SCHEMBL232730,
MXPSPUJYQPNITO-UHFFFAOYSA-N,
KS-000024AM,
ZINC62790333,
AKOS012392911,
3-Chloro-4-piperazin-1-ylbenzonitrile,
DA-7004,
NE31939,
3-Chloro-4-piperazin-1-yl-benzonitrile,
OR310631,
Benzonitrile, 3-chloro-4-(1-piperazinyl)-,
EN300-181936,
|
| Complexity | 254 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 221.072g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 221.688g/mol |
| Monoisotopic Mass | 221.072g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 39.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
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Certificate of Analysis
Lot Number