| CAS Number | 1272756-58-7 |
| Catalog Number | AG00ITUH(AGN-PC-0WAYAC) |
| Chemical Name | tert-Butyl 4-(2-Cyano-4-formylphenyl)piperazine-1-carboxylate |
| IUPAC Name | tert-butyl 4-(2-cyano-4-formylphenyl)piperazine-1-carboxylate |
| InChI | InChI=1S/C17H21N3O3/c1-17(2,3)23-16(22)20-8-6-19(7-9-20)15-5-4-13(12-21)10-14(15)11-18/h4-5,10,12H,6-9H2,1-3H3 |
| InChI Key | HKLMFMWWXKLTRY-UHFFFAOYSA-N |
| MDL Number | MFCD18651777 |
| Molecular Formula | C17H21N3O3 |
| Molecular Weight | 315.3669 |
| SMILES | O=C(OC(C)(C)C)N2(CCN(C1(=C(C#N)C=C(C=O)C=C1))CC2) |
| Synonyms | tert-butyl 4-(2-cyano-4-formylphenyl)piperazine-1-carboxylate,
1272756-58-7,
CTK7C7143,
KS-000022YK,
ZX-AT014195,
MFCD18651777,
ZINC63110840,
AKOS015836127,
BF-0737,
OR40540,
RP16402,
TR-072399,
tertbutylcyanoformylphenylpiperazinecarboxylate,
4-(2-Cyano-4-formylphenyl)piperazine,N1-BOC protected,
2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-5-formylbenzonitrile,
4-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-3-cyanobenzaldehyde,
|
| Complexity | 483 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 315.158g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 315.373g/mol |
| Monoisotopic Mass | 315.158g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 73.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
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Certificate of Analysis
Lot Number