1-Benzyl 4-tert-butyl 2-methyl piperazine-1,2,4-tricarboxylate

HCID 4451965

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Basic information

CAS: 126937-42-6
Standard SMILES: COC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIKey: FUMOVDZJNXKHJM-UHFFFAOYSA-N
Molecular formula: C19H26N2O6
Average molar mass: 378.4 g/mol
Monoisotopic mass: 378.17908655

Names & identifiers

Preferred name: 1-Benzyl 4-tert-butyl 2-methyl piperazine-1,2,4-tricarboxylate
IUPAC: 1-O-benzyl 4-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate
English name: METHYL N-4-BOC-N-1-CBZ-2-PIPERAZINECARBOXYLATE
Molecular formula: C19H26N2O6
Molecular weight: 378.42

Names & synonyms

126937-42-61-Benzyl 4-tert-butyl 2-methyl piperazine-1,2,4-tricarboxylateDTXSID40403430RefChem:227878DTXCID70354284METHYL 4-BOC-1-CBZ-2-PIPERAZINECARBOXYLATEMethyl 4-N-Boc-1-N-Cbz-2-piperazine carboxylateMFCD03426296Methyl N-4-Boc-N-1-Cbz-2-piperazinecarboxylate1-O-benzyl 4-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylateO1-Benzyl O4-tert-butyl O2-methyl piperazine-1,2,4-tricarboxylate1,2,4-Piperazinetricarboxylic acid, 4-(1,1-dimethylethyl) 2-methyl 1-(phenylmethyl) ester

Show more names

Methyl (±)-1-benzyloxycarbonyl-4-Boc-piperazine-2-carboxylate1-(Benzyloxycarbonyl)-2-(methoxycarbonyl)-4-(tert-butoxycarbonyl)-piperazineMethyl 1-(benzyloxycarbonyl)-4-(tert-butyloxycarbonyl)piperazine-2-carboxylate(2R)-piperazine-1,2,4-tricarboxylic acid O4-tert-butyl ester O2-methyl ester O1-(phenylmethyl) ester

FUMOVDZJNXKHJM-UHFFFAOYSA-NSCHEMBL12883451-benzyl 4-tert-butyl 2-methyl (2S)-piperazine-1,2,4-tricarboxylate4-N-Boc-1-N-CBZ-piperazine-2-carboxylic acid methyl ester1,2,4-Piperazinetricarboxylic acid,4-(1,1-dimethylethyl)2-methyl1-(phenylmethyl)ester,(2S)-AKOS022173208AB14815CS-W009752

Database identifiers

CAS: 126937-42-6
PubChem CID: 4451965
DTXSID: DTXSID40403430
EC Number: 681-205-8

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 85.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 7
Heavy atoms: 27
Formal charge: 0
Complexity: 539

Physicochemical properties

Boiling point: 476.9 · 476.9±45.0 °C(Predicted)
Density: 1.214 · 1.214±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: -1.49 · -1.49±0.70(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a

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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.