Methyl ((tert-butoxy(hydroxy)methylidene)amino)(dimethoxyphosphoryl)acetate

HCID 397380CAS 89524-98-1

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: COC(=O)C(NC(=O)OC(C)(C)C)P(=O)(OC)OC
InChIKey: LJHAPRKTPAREGO-UHFFFAOYSA-N
Summenformel: C10H20NO7P
Durchschnittliche Molmasse: 297,24 g/mol
Monoisotopische Masse: 297,09773861

Namen und Bezeichner

Bevorzugter Name: Methyl ((tert-butoxy(hydroxy)methylidene)amino)(dimethoxyphosphoryl)acetate
IUPAC: methyl 2-dimethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
Englischer Name: (+/-)-Boc-alpha-phosphonoglycine trimethyl ester
Summenformel: C10H20NO7P
Molmasse: 297.24

Namen und Synonyme

DTXSID9092032990548-94-0Methyl ((tert-butoxy(hydroxy)methylidene)amino)(dimethoxyphosphoryl)acetateMethyl {[tert-butoxy(hydroxy)methylidene]amino}(dimethoxyphosphoryl)acetateRefChem:1089160DTXCID2096281389524-98-1Methyl 2-((tert-butoxycarbonyl)amino)-2-(dimethoxyphosphoryl)acetate(+/-)-Boc-alpha-phosphonoglycine trimethyl estermethyl 2-dimethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetateMFCD02178893Methyl N-Boc-2-(dimethylphosphono)glycinate

Weitere Namen anzeigen

N-(tert-Butoxycarbonyl)-phosphonoglycinetrimethylesterSW-36SWF-36SKL264(+/-)-Boc-aLBoc-GlyP(O)(OMe)2OMe(+/-)-Boc-alpha-phosphono...

methyl 2-{[(tert-butoxy)carbonyl]amino}-2-(dimethoxyphosphoryl)acetateN-Boc-2-Phosphonoglycine trimethyl esterN-BUTOXYCARBONYL TRIMETHYLPHOSPHONOGLYCINE( inverted exclamation markA)-Boc-|A-phosphonoglycine trimethyl esterMETHYL 2-(TERT-BUTOXYCARBONYLAMINO)-2-DIMETHOXYPHOSPHORYL-ACETATEC10H20NO7PN-(tert-Butoxycarbonyl)-2-phosphonoglycine Trimethyl EsterBoc-(+/-)-Phosphonoglycine trimethyl ester

Datenbank-Bezeichner

CAS: 89524-98-1、90548-94-0
PubChem CID: 397380
DTXSID: DTXSID50327936
ChEMBL: CHEMBL1982722
EC Number: 629-296-5
Nikkaji: J1.369.477J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 100 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 8
Schwere Atome: 19
Formalladung: 0
Komplexität: 369

Physikochemische Eigenschaften

Schmelzpunkt: 67 · 67-71°C
Siedepunkt: 398.6 · 398.6±37.0 °C(Predicted)
Dichte: 1.204 · 1.204±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 9.63 · 9.63±0.46(Predicted)
Aggregatzustand: Powder or Crystalline Powder
Farbe: White to off-white
Wasserlöslichkeit: Insoluble in water.
BRN: 4296364 · 4296364
Major Application: peptide synthesis
InChI: InChI=1S/C10H20NO7P/c1-10(2,3)18-9(13)11-7(8(12)15-4)19(14,16-5)17-6/h7H,1-6H3,(H,11,13)
InChIKey: LJHAPRKTPAREGO-UHFFFAOYSA-N
SMILES: C(OC)(=O)C(P(OC)(OC)=O)NC(OC(C)(C)C)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (83.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (83.3%)

Sicherheitsdaten

F: 10
wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29319090
risk_code: 25
hazard_code: T
safety_code: 45
hazard_class: 6.1
packing_group: Ⅲ
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral

Chemie und Industrie

Anwendungen

Verwenden(+/-)-Boc-a-phosphonoglycine trimethyl ester is used as a Wittig-Horner reagent for preparing (Z)-Boc-protected dehydroamino acid derivatives.