CAS 180975-66-0 tert-Butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate (HCID 21021901)

Substructure search Find similar structures

Basic information

CAS: 180975-66-0
Standard SMILES: C[C@@H]1CNC[C@H](C)N1C(=O)OC(C)(C)C
InChIKey: RBOGBIZGALIITO-DTORHVGOSA-N
Molecular formula: C11H22N2O2
Average molar mass: 214.3 g/mol
Monoisotopic mass: 214.16812795

Names & identifiers

Preferred name: tert-Butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate
IUPAC: tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate
English name: tert-butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate
Molecular formula: C11H22N2O2
Molecular weight: 214.31

Names & synonyms

180975-66-0TERT-BUTYL (2R,6S)-2,6-DIMETHYLPIPERAZINE-1-CARBOXYLATEDTXSID00610229RefChem:382962DTXCID70560984852-484-5cis-1-boc-2,6-dimethylpiperazine(2R,6S)-tert-Butyl 2,6-dimethylpiperazine-1-carboxylatetert-butyl cis-2,6-dimethylpiperazine-1-carboxylateMFCD09265026(2R,6S)-rel-tert-Butyl 2,6-dimethylpiperazine-1-carboxylatetert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate

Show more names

1-Boc-(2S,6R)-2,6-diMethylpiperazinecis-tert-Butyl 2,6-dimethylpiperazine-1-carboxylaterel-(2R,6S)-tert-Butyl 2,6-dimethylpiperazine-1-carboxylatetert-butyl Rel-(2r,6s)-2,6-dimethylpiperazine-1-carboxylate

1-PIPERAZINECARBOXYLIC ACID, 2,6-DIMETHYL-, 1,1-DIMETHYLETHYL ESTER, (2R,6S)-REL-(2S,6R)-TERT-BUTYL 2,6-DIMETHYLPIPERAZINE-1-CARBOXYLATE2599117-03-8SCHEMBL1703974RBOGBIZGALIITO-DTORHVGOSA-Ncis-N-Boc-2,6-dimethyl-piperazineAKOS016004055CS-W004420

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 41.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 225

Physicochemical properties

Boiling point: 279.7 · 279.7±15.0 °C(Predicted)
Density: 0.97 · 0.970±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 8.53 · 8.53±0.60(Predicted)
Appearance: White to light yellow Solid
InChI: InChI=1/C11H22N2O2/c1-8-6-12-7-9(2)13(8)10(14)15-11(3,4)5/h8-9,12H,6-7H2,1-5H3/t8-,9+
InChIKey: RBOGBIZGALIITO-DTORHVGONA-N
SMILES: N1(C(OC(C)(C)C)=O)[C@@H](C)CNC[C@H]1C |&1:8,13,r|
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H335-H315-H319
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H335-H315-H319
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P