CAS 76003-29-7 Tert-butyl 3-oxopiperazine-1-carboxylate (HCID 3157178)

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Basic information

CAS: 76003-29-7
Standard SMILES: CC(C)(C)OC(=O)N1CCNC(=O)C1
InChIKey: FCMLWBBLOASUSO-UHFFFAOYSA-N
Molecular formula: C9H16N2O3
Average molar mass: 200.23 g/mol
Monoisotopic mass: 200.11609237

Names & identifiers

Preferred name: Tert-butyl 3-oxopiperazine-1-carboxylate
IUPAC: tert-butyl 3-oxopiperazine-1-carboxylate
English name: 1-Boc-3-oxopiperazine
Molecular formula: C9H16N2O3
Molecular weight: 200.24

Names & synonyms

tert-butyl 3-oxopiperazine-1-carboxylateRefChem:893463628-604-51-Boc-3-oxopiperazine76003-29-74-N-Boc-2-oxo-piperazine4-Boc-2-oxopiperazinen-boc-3-oxopiperazineMFCD021810694-boc-piperazinonetert-butyl 3-oxo-1-piperazinecarboxylate1-PIPERAZINECARBOXYLIC ACID, 3-OXO-, 1,1-DIMETHYLETHYL ESTER

Show more names

Boc-Piperazinone1-Boc-oxopiperzine1-Boc-3-oxopiperzineN-BOC-PIPERAZIN-3-ONE4-Boc-piperazinone98%N-BOC-2-OXOPIPERAZINE

3-Oxo-piperazine-1-carboxylic acid tert-butyl ester1-Boc-3-oxo-piperazine1-(tert-Butoxycarbonyl)-3-oxopiperazineSCHEMBL1903071-Boc-3-oxopiperazine, 98%HMS1428F154-tert-butoxycarbonylpiperazin-2-oneSTK121138

Database identifiers

CAS: 76003-29-7
PubChem CID: 3157178
DTXSID: DTXSID70390102
UNII: 6HFL7B7FC3
EC Number: 628-604-5

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 58.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 245

Physicochemical properties

Melting point: 156 · 156-160 °C(lit.)
Boiling point: 359.1 · 359.1±35.0 °C(Predicted)
Density: 1.129 · 1.129±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
pka: 15.01 · 15.01±0.20(Predicted)
form: Crystalline Powder
color: White to off-white
InChI: InChI=1S/C9H16N2O3/c1-9(2,3)14-8(13)11-5-4-10-7(12)6-11/h4-6H2,1-3H3,(H,10,12)
InChIKey: FCMLWBBLOASUSO-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCNC(=O)C1
CAS DataBase Reference: 76003 · 76003-29-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses4-Boc-2-oxopiperazine is used in the synthesis of renin inhibitors. Also used in the synthesis of isoindoline inhibitors of dipeptidyl peptidases.