(2S)-2,5-Dihydro-2-isopropyl-3,6-dimethoxypyrazine

HCID 736065

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Grundinformationen

CAS: 78342-42-4
Standard-SMILES: COC1=N[C@@H](C(C)C)C(OC)=NC1
InChIKey: FCFWEOGTZZPCTO-QMMMGPOBSA-N
Summenformel: C9H16N2O2
Durchschnittliche Molmasse: 184,24 g/mol
Monoisotopische Masse: 184,12117775

Namen und Bezeichner

Bevorzugter Name: (2S)-2,5-Dihydro-2-isopropyl-3,6-dimethoxypyrazine
IUPAC: (2S)-3,6-dimethoxy-2-propan-2-yl-2,5-dihydropyrazine
Englischer Name: (2S)-(+)-2,5-Dihydro-3,6-dimethoxy-2-isopropylpyrazine
Summenformel: C9H16N2O2
Molmasse: 184.24

Namen und Synonyme

(2S)-2,5-Dihydro-2-isopropyl-3,6-dimethoxypyrazineRefChem:397873680-195-278342-42-4(S)-2,5-Dihydro-3,6-dimethoxy-2-isopropylpyrazine(S)-2-Isopropyl-3,6-dimethoxy-2,5-dihydropyrazine(2S)-(+)-2,5-DIHYDRO-3,6-DIMETHOXY-2-ISOPROPYLPYRAZINE(2s)-2-isopropyl-3,6-dimethoxy-2,5-dihydropyrazineMFCD00066229(2S)-3,6-dimethoxy-2-(propan-2-yl)-2,5-dihydropyrazine(2S)-3,6-dimethoxy-2-propan-2-yl-2,5-dihydropyrazineCS-0008324

Weitere Namen anzeigen

SchllkopfBISLACTIMETHERSchllkopf reagentSCHOELLKOPF-HARTWIG-REAGENT(2S)-(+)-2,5-DIHYDRO-3,6-DIMETHOXY-2-ISO(S)-2,5-DIHYDRO-3,6-DIMETHOXY-2-ISOPROPLPYRAZINE(S)-2,5-Dihydro-3,6-dimethoxy-2-isopropylpyrazin

(2S)-2,5-Dihydro-3,6-dimethoxy-2-(1-methylethyl)pyrazine(S)-2,5-Dihydro-3,6-dimethoxy-2-isopropylpyrazine, >=97.0% (GC)Pyrazine, 2,5-dihydro-3,6-dimethoxy-2-(1-methylethyl)-, (2S)-(2S)-2,5-Dihydro-3,6-dimethoxy-2-(1-methylethyl)pyrazine; (+)-2,5-Dihydro-3,6-dimethoxy-2-isopropylpyrazine; (S)-2,5-Dihydro-3,6-dimethoxy-2-isopropylpyrazine; (S)-Schollkopf Reagent;(S)-2,5-dihydro-3,6-dimethoxy-2-iso-propylpyrazine(S)-2-Isopro(S)-Schollkopf reagentSCHEMBL369237

Datenbank-Bezeichner

CAS: 78342-42-4
PubChem CID: 736065
DTXSID: DTXSID30999695
ChEMBL: CHEMBL169371
EC Number: 680-195-2
Nikkaji: J922.366E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 43,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 234

Physikochemische Eigenschaften

Siedepunkt: 245.2 · 245.2±33.0 °C(Predicted)
Dichte: 1.028 g/mL · 1.028 g/mL at 20 °C (lit.)
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Ethanol (Sparingly), Methanol (Slightly)
pka: 3.81 · 3.81±0.60(Predicted)
Aggregatzustand: Liquid
Farbe: Clear colorless to pale yellow
BRN: 3650245 · 3650245
InChI: InChI=1S/C9H16N2O2/c1-6(2)8-9(13-4)10-5-7(11-8)12-3/h6,8H,5H2,1-4H3/t8-/m0/s1
InChIKey: FCFWEOGTZZPCTO-QMMMGPOBSA-N
SMILES: [C@@H]1(C(C)C)N=C(OC)CN=C1OC
CAS Datenbank: 78342 · 78342-42-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

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

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

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

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29335995
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 23-24/25-37/39-26
Speicherklasse: 12 - Non Combustible Liquids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden(2S)-(+)-2,5-Dihydro-2-isopropyl-3,6-dimethoxypyrazine is a Schllkopf-Hartwig bislactim ether reagent for asymmetric synthesis of amino acids by reaction of the metalated reagent with alkyl halides, aldehydes, ketones, epoxides, and enones, and subsequent hydrolysis of the resulting bislactim ether adduct.