CAS 167316-27-0 (1S,2S)-(+)-N-p-Tosyl-1,2-diphenylethylenediamine (HCID 6612782)

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Grundinformationen

CAS: 167316-27-0
Standard-SMILES: Cc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)[C@@H](N)c2ccccc2)cc1
InChIKey: UOPFIWYXBIHPIP-SFTDATJTSA-N
Summenformel: C21H22N2O2S
Durchschnittliche Molmasse: 366,5 g/mol
Monoisotopische Masse: 366,14019912

Namen und Bezeichner

Bevorzugter Name: (1S,2S)-(+)-N-p-Tosyl-1,2-diphenylethylenediamine
IUPAC: N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide
Englischer Name: (1S,2S)-(+)-N-(4-Toluenesulfonyl)-1,2-diphenylethylenediamine
Summenformel: C21H22N2O2S
Molmasse: 366.48

Namen und Synonyme

(1S,2S)-(+)-N-p-Tosyl-1,2-diphenylethylenediamineRefChem:393978626-353-6167316-27-0(S,S)-TSDPEN(1S,2S)-(+)-N-(4-Toluenesulfonyl)-1,2-diphenylethylenediamineN-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamideN-((1S,2S)-2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamideMFCD03095684Benzenesulfonamide, N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methyl-C21H22N2O2SN-[(1S,2S)-2-amino-1,2-diphenyl-ethyl]-4-methyl-benzenesulfonamide

Weitere Namen anzeigen

2S)-(+)-N-p-Tosyl-12-diphenylethylenediaMine(1S,2S)-(+)-N-(4-Toluenesulfonyl)-1,2-(1S,2S)-N-P-TOSYL-1,2-DIPHENYLETHYLENE-D(1S,2S)-N-Tosyl-1,2-diphenylethylene-1,2-diamine(1S,2S)-(-)-N-P-TOSYL-1,2-DIPHENYLETHYLENEDIAMINE

(S,S)-N-(p-Toluenesulfonyl)-1,2-diphenylethylenediamine(1s,2s)-n-(p-toluenesulfonyl)-1,2-diphenylethanediamine(IS,2S)-TsDPENCBiol_000203(1S,2S)-TSDPENSCHEMBL130104orb2940239CHEMBL5306136

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,4
Polarare Oberfläche (TPSA): 80,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 6
Schwere Atome: 26
Formalladung: 0
Komplexität: 511

Physikochemische Eigenschaften

Schmelzpunkt: 128 · 128-131 °C (lit.)
Siedepunkt: 537.3 · 537.3±60.0 °C(Predicted)
Dichte: 1.144 · 1.1440 (rough estimate)
Brechungsindex: 30 ° · 30 ° (C=1, CHCl3)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Solubility in hot Acetonitrile (almost transparency).
pka: 10.76 · 10.76±0.50(Predicted)
Aggregatzustand: crystal
Farbe: white
InChI: InChI=1S/C21H22N2O2S/c1-16-12-14-19(15-13-16)26(24,25)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17/h2-15,20-21,23H,22H2,1H3/t20-,21-/m0/s1
InChIKey: UOPFIWYXBIHPIP-SFTDATJTSA-N
SMILES: C1(S(N[C@@H](C2=CC=CC=C2)[C@@H](N)C2=CC=CC=C2)(=O)=O)=CC=C(C)C=C1
CAS Datenbank: 167316 · 167316-27-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (54.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 84 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (54.8%)

Sicherheitsdaten

wgk: 3
hs_code: 29242990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden(1S,2S)-N-(p-Toluenesulfonyl)-1,2-diphenylethanediamine is used as a catalyst in the synthesis of keramamine C, a carboline alkaloid that is isolated from the Okinawan sponge Amphimedon sp. (1S,2S)-N-(p-Toluenesulfonyl)-1,2-diphenylethanediamine is also used as a catalyst in the synthesis of Tolvaptan (T536650), a selective oral vasopressin V2-receptor agonist that is used to treat hyponatremia.