(2S,4S)-2-(dimethylaminocarbonyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)-1-pyrrolidine

HCID 10871907

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Grundinformationen

CAS: 96034-64-9
Standard-SMILES: CN(C)C(=O)[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIKey: VGLBNJWGUYQZHD-STQMWFEESA-N
Summenformel: C15H19N3O5S
Durchschnittliche Molmasse: 353,4 g/mol
Monoisotopische Masse: 353,10454171

Namen und Bezeichner

Bevorzugter Name: (2S,4S)-2-(dimethylaminocarbonyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)-1-pyrrolidine
IUPAC: (4-nitrophenyl)methyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
Englischer Name: Side chain for meropenem
Summenformel: C15H19N3O5S
Molmasse: 353.4

Namen und Synonyme

(2S,4S)-2-(DIMETHYLAMINOCARBONYL)-4-MERCAPTO-1-(P-NITROBENZYLOXYCARBONYL)-1-PYRROLIDINE(4-Nitrophenyl)methyl (2S,4S)-2-((dimethylamino)carbonyl)-4-mercapto-1-pyrrolidinecarboxylate(4-Nitrophenyl)methyl (2S,4S)-2-[(dimethylamino)carbonyl]-4-mercapto-1-pyrrolidinecarboxylateRefChem:398992619-190-796034-64-9(2S,4S)-4-Nitrobenzyl 2-(Dimethylcarbamoyl)-4-Mercaptopyrrolidine-1-CarboxylateSide chain for meropenemMFCD08063348meropenem side chain(4-Nitrophenyl)methyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate(2S,4S)-2-(DIMETHYLAMINOCARBONYL)-4-MERCAPTO-1-(P-NITROBENZYLOXYCARBONYL)PYRROLIDINE

Weitere Namen anzeigen

Side Chain of MeropeneMSide chain for Meropenem(2S-CIS)2S-CIS PNBMeropenem Powder2S-CIS(SIDE CHAIN)Meropenem Impurity 2Side chain for MeropMeropenem Sodium Salt

4-Nitrobenzyl (2S,4S)-2-(Dimethylcarbamoyl)-4-mercapto-1-pyrrolidinecarboxylate1-Pyrrolidinecarboxylic acid, 2-[(dimethylamino)carbonyl]-4-mercapto-,(4-nitrophenyl)methyl ester, (2S,4S)-(2S,4S)-1-(p-nitrobenzyloxycarbonyl)-2-dimethylcarbamoyl-4-mercaptopyrrolidine(2S,4S)-2-(Dimethylaminocarblnyl)-4-mercapto-1-(4'-nitrobenzyloxycarbonyl)-1-pyrrolidineLoratadine Impurity 2(4-nitrophenyl)methyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanyl-pyrrolidine-1-carboxylateSCHEMBL336792DTXSID20446628

Datenbank-Bezeichner

CAS: 96034-64-9
PubChem CID: 10871907
DTXSID: DTXSID20446628
EC Number: 619-190-7
Nikkaji: J985.572F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 96,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 4
Schwere Atome: 24
Formalladung: 0
Komplexität: 488

Physikochemische Eigenschaften

Schmelzpunkt: 117 to · 117.0 to 121.0 °C
Siedepunkt: 555.8 · 555.8±50.0 °C(Predicted)
Dichte: 1.36 · 1.36±0.1 g/cm3(Predicted)
Flammpunkt: 289.9 °C · 289.9 °C
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly), Water (Slightly)
Aggregatzustand: Solid
pka: 9.94 · 9.94±0.40(Predicted)
Farbe: Pale Yellow to Light Yellow
Stabilität: Hygroscopic
InChI: InChI=1S/C15H19N3O5S/c1-16(2)14(19)13-7-12(24)8-17(13)15(20)23-9-10-3-5-11(6-4-10)18(21)22/h3-6,12-13,24H,7-9H2,1-2H3/t12-,13-/m0/s1
InChIKey: VGLBNJWGUYQZHD-STQMWFEESA-N
SMILES: N1(C(OCC2=CC=C([N+]([O-])=O)C=C2)=O)C[C@@H](S)C[C@H]1C(N(C)C)=O
CAS Datenbank: 96034 · 96034-64-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

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

P261, P264, P264+P265, P270, P271, 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)

Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.