| CAS Number | 62508-79-6 |
| Catalog Number | AG00F5FI(AGN-PC-0L10ZK) |
| Chemical Name | 3-[4-(2-Methoxyphenyl)piperazin-1-yl]-3-oxopropanenitrile |
| IUPAC Name | 3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanenitrile |
| InChI | InChI=1S/C14H17N3O2/c1-19-13-5-3-2-4-12(13)16-8-10-17(11-9-16)14(18)6-7-15/h2-5H,6,8-11H2,1H3 |
| InChI Key | PKMKVXDYKKWNJW-UHFFFAOYSA-N |
| MDL Number | MFCD03361795 |
| Molecular Formula | C14H17N3O2 |
| Molecular Weight | 259.3037 |
| SMILES | COC1=C(N2CCN(C(CC#N)=O)CC2)C=CC=C1 |
| Synonyms | 3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanenitrile,
62508-79-6,
EN300-06989,
AC1MYBHZ,
AC1Q4EHV,
CTK5B5204,
DTXSID10397372,
ZINC3886794,
AKOS000202518,
MCULE-2369604344,
NE45187,
Z56939179,
ZINC03886794,
CID3854120,
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| Complexity | 355 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 259.132g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 259.309g/mol |
| Monoisotopic Mass | 259.132g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 56.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number