CAS 415678-40-9 (2S,5S)-(-)-5-Benzyl-3-methyl-2-(5-methyl-2-furyl)-4-imidazolidinone (HCID 11303220)

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Grundinformationen

CAS: 415678-40-9
Standard-SMILES: Cc1ccc([C@H]2N[C@@H](Cc3ccccc3)C(=O)N2C)o1
InChIKey: IQIMPHPFMHVWBZ-ZFWWWQNUSA-N
Summenformel: C16H18N2O2
Durchschnittliche Molmasse: 270,33 g/mol

Namen und Bezeichner

Bevorzugter Name: (2S,5S)-(-)-5-Benzyl-3-methyl-2-(5-methyl-2-furyl)-4-imidazolidinone
IUPAC: (2S,5S)-5-benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-one
Englischer Name: (2S,5S)-5-Benzyl-3-methyl-2-(5-methyl-2-furyl)-4-imidazolidinone, 95%
Summenformel: C16H18N2O2
Molmasse: 270.33

Namen und Synonyme

415678-40-9(2S,5S)-(-)-5-Benzyl-3-methyl-2-(5-methyl-2-furyl)-4-imidazolidinoneRefChem:399048623-815-9(2S,5S)-5-benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-oneMFCD084576534-Imidazolidinone,3-methyl-2-(5-methyl-2-furanyl)-5-(phenylmethyl)-, (2S,5S)-(2S,5S)-5-benzyl-3-methyl-2-(5-methyl-2-furyl)imidazolidin-4-oneSCHEMBL2150474IQIMPHPFMHVWBZ-ZFWWWQNUSA-N(2S,5S)-5-BENZYL-3-METHYL-2-(5-METHYL-2-FURYL)-4-IMIDAZOLIDINONEBS-52972

Weitere Namen anzeigen

(2S，5S)-(–)-5-Benzyl-3-methyl-2-(5-methyl-2-furyl)-4-imidazolidinone(2s,5s)-5-benzyl-3-methyl-2-(5-methyl-2-furyl)-4-imidazolidone(2S,5S)-(-)-5-Benzyl-3-methyl-2-(5-methyl-2-furyl)-4-imidazo...(2S,5S)-(-)-5-Benzyl-3-methyl-2-(5-methyl-2-furyl)-4-imidazolidinone 95%(2S,5S)-5-Benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-one - [B89198]4-Imidazolidinone, 3-methyl-2-(5-methyl-2-furanyl)-5-(phenylmethyl)-, (2S,5S)-(2S,5S)-(–)-5-Benzyl-3-methyl-2-(5-methyl-2-furyl)-4-imidazolidinone

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 45,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 20
Formalladung: 0
Komplexität: 354

Physikochemische Eigenschaften

Siedepunkt: 438.6 · 438.6±45.0 °C(Predicted)
Dichte: 1.155 · 1.155±0.06 g/cm3(Predicted)
Brechungsindex: 20 · n20/D1.5598
Flammpunkt: 110 ℃ · >110℃
storage temp.: 2 · Storage temp. 2-8°C
pka: 4.44 · 4.44±0.60(Predicted)
InChI: 1S/C16H18N2O2/c1-11-8-9-14(20-11)15-17-13(16(19)18(15)2)10-12-6-4-3-5-7-12/h3-9,13,15,17H,10H2,1-2H3/t13-,15-/m0/s1
InChIKey: IQIMPHPFMHVWBZ-ZFWWWQNUSA-N
SMILES: CN1[C@H](N[C@@H](Cc2ccccc2)C1=O)c3ccc(C)o3

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (100%): 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2810 6.1 / PGIII
risk_code: 25-36/37/38
hazard_code: T
safety_code: 26-36-45
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenCatalyst for:Enantioselective organocatalytic transfer hydrogenation of cycloalkenones with tert-Bu Hantzsch ester as source of hydrogenAlkylation of indoles with an α,β-disubstituted α,β-unsaturated aldehyde in the enantioselective preparation of a selective serotonin reuptake inhibitorMacMillan reaction