1-Piperazinecarboxylic acid, 4-[2-(ethoxycarbonyl)-5-benzofuranyl]-, 1,1-dimethylethyl ester

HCID 11176275CAS 183288-43-9

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Basic information

Standard SMILES: CCOC(=O)c1cc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2o1
InChIKey: UGJBHBXXMCVEIH-UHFFFAOYSA-N
Molecular formula: C20H26N2O5
Average molar mass: 374.4 g/mol
Monoisotopic mass: 374.18417193

Names & identifiers

Preferred name: 1-Piperazinecarboxylic acid, 4-[2-(ethoxycarbonyl)-5-benzofuranyl]-, 1,1-dimethylethyl ester
IUPAC: tert-butyl 4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylate
English name: Ethyl 5-(4-tert-butoxycarbonyl-1-piperazinyl)benzofuran-2-carboxylate
Molecular formula: C20H26N2O5
Molecular weight: 374.43

Names & synonyms

1-Piperazinecarboxylic acid, 4-[2-(ethoxycarbonyl)-5-benzofuranyl]-, 1,1-dimethylethyl ester1-Piperazinecarboxylic acid, 4-(2-(ethoxycarbonyl)-5-benzofuranyl)-, 1,1-dimethylethyl esterRefChem:435778695-998-3183288-43-9tert-Butyl 4-(2-(ethoxycarbonyl)benzofuran-5-yl)piperazine-1-carboxylateMFCD216074211-BOC-4-(2-(ETHOXYCARBONYL)BENZOFURAN-5-YL)PIPERAZINEtert-butyl 4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylateSCHEMBL1886952AKOS0160054374-(2-(ethoxycarbonyl)-5-benzofuranyl)-1-piperazinecarboxylic acid tert-butyl ester

Show more names

EOS-604434-(2-(ethoxycarbonyl)-5-benzofuranyl)-1-piperazinecarboxyli...ethyl 5-(4-tert-butoxycarbonyl-1-piperazinyl)benzofuran-2-carboxylate(C3)4-[2-(Ethoxycarbonyl)-5-benzofuranyl]-1-piperazinecarboxylic acid tert-butyl ester

ethyl 5-(4-tert-butoxycarbonyl-1-piperazinyl)benzofuran-2-caboxylatetert-Butyl4-(2-(ethoxycarbonyl)benzofuran-5-yl)piperazine-1-carboxylateEthyl 5-(4-tert-butoxycarbonyl-1-piperazinyl)benzofuran-2-carboxylate1-piperazinecarboxyliSCHEMBL29881798DTXSID80457795CS-M1869Tert-butyl 4-(2-ethoxycarbonylbenzofuran-5-yl)piperazine-1-carboxylate

Database identifiers

CAS: 183288-43-9
PubChem CID: 11176275
DTXSID: DTXSID80457795
EC Number: 695-998-3

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 72.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 27
Formal charge: 0
Complexity: 539

Physicochemical properties

Boiling point: 494 · 494.0±45.0 °C(Predicted)
Density: 1.202 · 1.202
storage temp.: 2 · 2-8°C
pka: 0.13 · 0.13±0.70(Predicted)
Appearance: Off-white to light yellow Solid
InChI: InChI=1S/C20H26N2O5/c1-5-25-18(23)17-13-14-12-15(6-7-16(14)26-17)21-8-10-22(11-9-21)19(24)27-20(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3
InChIKey: UGJBHBXXMCVEIH-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCN(C2=CC=C3OC(C(OCC)=O)=CC3=C2)CC1
Symbol(GHS): 9 · GHS09
Hazard statements: 411 · H411

Safety & regulation

GHS classification

GHS Classification · 3 items

H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAquatic Chronic 2 (100%)

Safety data

Symbol(GHS): GHS09
Hazard statements: H411

Chemistry & industry

Applications · 1 item

UsesEthyl 5-(4-tert-butoxycarbonyl-piperazin-1-yl)benzofuran-2-carboxylate can be used to prepare 5-(1-piperazinyl)-benzofuran-2-carboxamide. 5-(1-piperazinyl)-benzofuran-2-carboxamide or its acid addition salt is a key intermediate in the synthesis of vilazone.