CAS 509073-62-5 tert-Butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate (HCID 2764459)

Substructure search Find similar structures

Basic information

CAS: 509073-62-5
Standard SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: XHGPWZQBCGONPX-UHFFFAOYSA-N
Molecular formula: C16H21N3O5
Average molar mass: 335.36 g/mol
Monoisotopic mass: 335.14812077

Names & identifiers

Preferred name: tert-Butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate
IUPAC: tert-Butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate
English name: tert-Butyl 4-(4-nitrobenzoyl)tetrahydro-1(2H)-pyrazinecarboxylate
Molecular formula: C16H21N3O5
Molecular weight: 335.36

Names & synonyms

tert-Butyl 4-(4-nitrobenzoyl)tert-Butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylatetert-Butyl 4-(4-nitrobenzoyl)tetrahydro-1(2H)-pyrazinecarboxylate4-(4-Nitro-benzoyl)-piperazine-1-carboxylic acid tert-butyl ester1-Piperazinecarboxylic acid, 4-(4-nitrobenzoyl)-, 1,1-diMethylethyl ester

Database identifiers

CAS: 509073-62-5
PubChem CID: 2764459
DTXSID: DTXSID50377456

Properties

Physicochemical properties

Melting point: 144 · 144
Boiling point: 502.8 · 502.8±45.0 °C(Predicted)
Density: 1.267 · 1.267±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -0.49 · -0.49±0.70(Predicted)
InChI: InChI=1S/C16H21N3O5/c1-16(2,3)24-15(21)18-10-8-17(9-11-18)14(20)12-4-6-13(7-5-12)19(22)23/h4-7H,8-11H2,1-3H3
InChIKey: XHGPWZQBCGONPX-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCN(C(=O)C2=CC=C([N+]([O-])=O)C=C2)CC1
Symbol(GHS): 5 · GHS05,GHS09
Signal word: Warning
Hazard statements: 314 · H314-H410
Precautionary statements: 264 b-P271-P280-P301+P330+P331-P304+P340-P305+P351+P338-P310-P363-P403+P233-P501c · P264b-P271-P280-P301+P330+P331-P304+P340-P305+P351+P338-P310-P363-P403+P233-P501c
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090

Safety & regulation

Safety data

hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS05,GHS09
hazard_class: IRRITANT
Hazard statements: H314-H410
Precautionary statements: P264b-P271-P280-P301+P330+P331-P304+P340-P305+P351+P338-P310-P363-P403+P233-P501c