3-Hexyl-4-((R)-2-hydroxytridecyl)-2-oxetanone, (3S,4S)-

HCID 10428248CAS 104872-06-2

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Grundinformationen

Standard-SMILES: CCCCCCCCCCC[C@@H](O)C[C@@H]1OC(=O)[C@H]1CCCCCC
InChIKey: RSOUWOFYULUWNE-HKBOAZHASA-N
Summenformel: C22H42O3
Durchschnittliche Molmasse: 354,6 g/mol
Monoisotopische Masse: 354,3133952

Namen und Bezeichner

Bevorzugter Name: 3-Hexyl-4-((R)-2-hydroxytridecyl)-2-oxetanone, (3S,4S)-
IUPAC: (3S,4S)-3-hexyl-4-[(2R)-2-hydroxytridecyl]oxetan-2-one
Englischer Name: (3S,4S)-3-Hexyl-4-[(R)-2-(hydroxytridecyl)]oxetan-2-one
Summenformel: C22H42O3
Molmasse: 354.57

Namen und Synonyme

104872-06-2(3S,4S)-3-Hexyl-4-((R)-2-hydroxytridecyl)-2-oxetanone(3S,4S)-3-HEXYL-4-[(2R)-2-HYDROXYTRIDECYL]-2-OXETANONEBJV8QU12YI3-Hexyl-4-((R)-2-hydroxytridecyl)-2-oxetanone, (3S,4S)-2-Oxetanone, 3-hexyl-4-((2R)-2-hydroxytridecyl)-, (3S,4S)-DTXSID90146800EC 418-650-2(3S,4S)-3-hexyl-4-[(R)-2-hydroxytridecyl]-2-oxetanone(3S,4S)-3-Hexyl-4-((2R)-2-hydroxytridecyl)-2-oxetanoneRefChem:502213DTXCID1069291

Weitere Namen anzeigen

Orlistat Impurity AOrlistat Impurity 43Orlistat Related CoMpound AOrlistat USP Related Compound AOrlistat Related Compound A (25 mg)Orlistat Impurity 1（Orlistat USP RC A）Orlistat impurity 2/Orlistat USP Related Compound A4S)-3-HEXYL-4-[(R)-2-(HYDROXYTRIDECYL)]OXETAN-2-ONE(3S,4S)-3-hexyl-4-[(2R)-2-Hydroxytridecyl]-2-oxetane

418-650-2(3S,4S)-3-Hexyl-4-((R)-2-hydroxytridecyl)oxetan-2-oneOrlistat USP RC A(3S,4S)-3-HEXYL-4-[(2R)-2-HYDROXYTRIDECYL]OXETAN-2-ONEUNII-BJV8QU12YI(3S,4S)-3-Hexyl-4-[(2R)-2-hydroxytridecyl]-2-oxetanone; 2-Oxetanone, 3-hexyl-4-(2-hydroxytridecyl)-, [3S-[3a,4ss(S*)]]-; Orlistat Related Compound A (USP)Orlistat USP Rc A(3S,4S)-3-HEXYL-4-[(R)-2-(HYDROXYTRIDECYL)]OXETAN-2-ONE

Datenbank-Bezeichner

CAS: 104872-06-2
PubChem CID: 10428248
DTXSID: DTXSID90146800
UNII: BJV8QU12YI
EC Number: 418-650-2、682-528-7
Nikkaji: J1.214.333H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 8,3
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 17
Schwere Atome: 25
Formalladung: 0
Komplexität: 329

Physikochemische Eigenschaften

Schmelzpunkt: 61 · 61-62 °C
Siedepunkt: 467.9 · 467.9±18.0 °C(Predicted)
Dichte: 0.935 · 0.935
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 14.71 · 14.71±0.20(Predicted)
Farbe: White to Off-White
Major Application: pharmaceutical (small molecule)
InChI: 1S/C22H42O3/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21-20(22(24)25-21)17-15-8-6-4-2/h19-21,23H,3-18H2,1-2H3/t19-,20+,21+/m1/s1
InChIKey: RSOUWOFYULUWNE-HKBOAZHASA-N
SMILES: O1[C@H]([C@@H](C1=O)CCCCCC)C[C@H](O)CCCCCCCCCCC

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Warning

H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/12947

Hazard Classes and Categories · 4 Einträge

Aquatic Acute 1 (100%)

Skin Sens. 1 (100%)

Hazardous to the aquatic environment (acute) - category 1

Aquatic Acute 1

Sicherheitsdaten

hs_code: 2932206000
risk_code: 50/53
hazard_code: N
safety_code: 60-61
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden(3S,4S)-3-Hexyl-4-[(2R)-2-hydroxytridecyl]-2-oxetanone is an analog of Tetrahydrolipstatin, an inhibitor of the hydrolysis of endocannabinoid 2-arachidonoylglycerol (2-AG), also an intermediate in the preparation of Orlistat (O686500).