N-Boc-sitagliptin

HCID 46836576

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 486460-23-5
Standard-SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: RHCVXZBZEKGRQP-GFCCVEGCSA-N
Summenformel: C21H23F6N5O3
Durchschnittliche Molmasse: 507,4 g/mol
Monoisotopische Masse: 507,17050892

Namen und Bezeichner

Bevorzugter Name: N-Boc-sitagliptin
IUPAC: tert-butyl N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
Englischer Name: Sitagliptin N-Boc IMpurity
Summenformel: C21H23F6N5O3
Molmasse: 507.43

Namen und Synonyme

N-Boc-Sitagliptin486460-23-5C2VCH5A4VG1,1-Dimethylethyl N-((1R)-3-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8H)-yl)-3-oxo-1-((2,4,5-trifluorophenyl)methyl)propyl)carbamateCarbamic acid, N-((1R)-3-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8H)-yl)-3-oxo-1-((2,4,5-trifluorophenyl)methyl)propyl)-, 1,1-dimethylethyl ester1,1-Dimethylethyl N-[(1R)-3-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-3-oxo-1-[(2,4,5-trifluorophenyl)methyl]propyl]carbamateRefChem:202080(R)-tert-Butyl (4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl)carbamateSitagliptin N-Boc ImpurityMFCD29044848N-Boc Sitagliptintert-butyl N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

Weitere Namen anzeigen

Carbamic acid,[(1R)-3-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-3-oxo-1-[(2,4,5-trifluorophenyl)methyl]propyl]-, 1,1-dimethylethylesterSitagliptin-3Boc-SitagliptinSitagliptin N-BocSitagliptin Impurity 56Phenol,3-fluoro-8-iodo-Sitagliptin Impurity 03Sitagliptin EP Impurity 16

Sitagliptin Impurity Htert-butyl N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamateSitagliptin Impurity 22C21H23F6N5O3UNII-C2VCH5A4VGSCHEMBL1509255SCHEMBL29361968DTXSID20676589

Datenbank-Bezeichner

CAS: 486460-23-5
PubChem CID: 46836576
DTXSID: DTXSID20676589
UNII: C2VCH5A4VG
EC Number: 871-700-9
Nikkaji: J3.498.939G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 89,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 11
Frei drehbare Bindungen: 7
Schwere Atome: 35
Formalladung: 0
Komplexität: 767

Physikochemische Eigenschaften

Schmelzpunkt: 188 · 188-191 °C(Solv: toluene (108-88-3))
Dichte: 1.46 · 1.46±0.1 g/cm3(Predicted)
storage temp.: Refrigerator
Löslichkeit: Chloroform (Slightly, Heated), DMSO (Slightly), Ethyl Acetate (Slightly)
pka: 11.6 · 11.60±0.46(Predicted)
Aggregatzustand: Solid
Farbe: White

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, 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)

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