Potassium benzyl N-[2-(trifluoroboranuidyl)ethyl]carbamate

HCID 49761741CAS 926280-84-4

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Basic information

Standard SMILES: O=C(NCC[B-](F)(F)F)OCc1ccccc1.[K+]
InChIKey: STXOIKJBESFMEO-UHFFFAOYSA-N
Molecular formula: C10H12BF3KNO2
Average molar mass: 285.11 g/mol
Monoisotopic mass: 285.05502536

Names & identifiers

Preferred name: Potassium benzyl N-[2-(trifluoroboranuidyl)ethyl]carbamate
IUPAC: potassium trifluoro-[2-(phenylmethoxycarbonylamino)ethyl]boranuide
English name: Potassium benzyl N-[2-(trifluoroboranuidyl)ethyl]carbamate
Molecular formula: C10H12BF3NO2.K
Molecular weight: 285.113

Names & synonyms

926280-84-4POTASSIUM BENZYL N-[2-(TRIFLUOROBORANUIDYL)ETHYL]CARBAMATEPotassium (2-(((benzyloxy)carbonyl)amino)ethyl)trifluoroborateMFCD10698612potassium;trifluoro-[2-(phenylmethoxycarbonylamino)ethyl]boranuidepotassium,trifluoro-[2-(phenylmethoxycarbonylamino)ethyl]boranuidePotassium [2-(Cbz-amino)ethyl]trifluoroboratePotassium 2-(benzyloxycarbonylamino)ethyltrifluoroboratePOTASSIUM [2-(BENZYLOXYCARBONYLAMINO)ETHYL] TRIFLUOROBORATEPotassium (2-(((benzyloxy)SCHEMBL17315199DTXSID70678472

Show more names

trifluoro-[2-(phenylmethoxycarbonylamino)ethyl]boranuidePotassium [2-(benzyloxycarbonylamino)ethyl] TrifluorboratePOTASSIUMTRIFLUORO-[2-(PHENYLMETHOXYCARBONYLAMINO)ETHYL]BORANUIDE

potassium (2-(benzyloxycarbonylamino)ethyl)trifluoroborateSTXOIKJBESFMEO-UHFFFAOYSA-NAKOS005258716AB62511GS-5514SY068132DB-079366[4-(butanoylamino)phenyl]-trifluoroboranuide

Database identifiers

CAS: 926280-84-4
PubChem CID: 49761741
DTXSID: DTXSID70678472

Properties

Computed structural properties

Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 18
Formal charge: 0
Complexity: 248

Physicochemical properties

Melting point: 195 °C · >195 °C
storage temp.: 2 · 2-8°C, sealed storage, away from moisture
Appearance: White to off-white Solid
InChI: InChI=1S/C10H12BF3NO2.K/c12-11(13,14)6-7-15-10(16)17-8-9-4-2-1-3-5-9;/h1-5H,6-8H2,(H,15,16);/q-1;+1
InChIKey: STXOIKJBESFMEO-UHFFFAOYSA-N
SMILES: [B-](F)(F)(F)CCNC(OCC1=CC=CC=C1)=O.[K+]
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 501 · P501-P270-P264-P301+P312+P330
HS Code: 2931900090 · 2931900090

Safety & regulation

Safety data

hs_code: 2931900090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302
Precautionary statements: P501-P270-P264-P301+P312+P330

Chemistry & industry

Applications

UsesPotassium [2-(Benzyloxycarbonylamino)ethyl] Trifluorborate is used in preparation of oxopyridinylalkanamides as human integrin α4β7 inhibitors.