| CAS Number | 1135283-34-9 |
| Catalog Number | AG00IZGS(AGN-PC-0WAZGG) |
| Chemical Name | 2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-3-chloroisonicotinic acid |
| IUPAC Name | 3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-4-carboxylic acid |
| InChI | InChI=1S/C15H20ClN3O4/c1-15(2,3)23-14(22)19-8-6-18(7-9-19)12-11(16)10(13(20)21)4-5-17-12/h4-5H,6-9H2,1-3H3,(H,20,21) |
| InChI Key | BQEVNJWCIQUOSK-UHFFFAOYSA-N |
| MDL Number | MFCD11840992 |
| Molecular Formula | C15H20ClN3O4 |
| Molecular Weight | 341.7900 |
| SMILES | ClC1(=C(N=CC=C1C(=O)O)N2(CCN(C(=O)OC(C)(C)C)CC2)) |
| Synonyms | 2-[4-(tert-Butoxycarbonyl)piperazino]-3-chloroisonicotinic acid,
1135283-34-9,
2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-3-chloroisonicotinic acid,
CTK7G3383,
ZX-RL003080,
MFCD11840992,
ZINC29753690,
AKOS005072625,
FC-0616,
RP16800,
KS-0000251Q,
AJ-83715,
OR303860,
TR-064738,
tertbutoxycarbonylpiperazinochloroisonicotinicacid,
2-[4-(tert-butoxycarbonyl)piperazin-1-yl]-3-chloropyridine-4-carboxylic acid,
2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-3-chloropyridine-4-carboxylic acid,
|
| Complexity | 447 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 341.114g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 341.792g/mol |
| Monoisotopic Mass | 341.114g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 83A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number