Benzyl (S)-(-)-tetrahydro-5-oxo-3-furanylcarbamate

(S)-4-(Benzyloxycarbonylami · Cbz-S-3-Amino-γ-butyrolactone · (S)-3-Cbz-amino-γ-butyrolactone · Cbz-S-3-Amino-gamma-butyrolactone · (S)-β-(Cbz-amino)-γ-butyrolactone · (S)-4-(Cbz-amino)-2-oxotetrahydrofuran · (S)-4-(Cbz-amino)tetrahydrofuran-2-one · (S)-beta-(Cbz-amino)-gamma-butyrolactone

https://huagongshe.com/de/chemical/697922

Molekülstruktur von Benzyl (S)-(-)-tetrahydro-5-oxo-3-furanylcarbamate

Identifikatoren & physikalische Daten

CAS No.	87219-29-2
Summenformel	C12H13NO4
Durchschnittliche Molmasse	235,24 g/mol
Monoisotopische Masse	235,0844579 g/mol
SMILES	O=C1C[C@H](NC(=O)OCc2ccccc2)CO1
InChIKey	BNIBNUOPVTZWRT-JTQLQIEISA-N
PubChem CID	697922
ChEMBL	CHEMBL94403
EC No.	695-050-9
DTXSID	DTXSID30351330

Chemische & physikalische Eigenschaften

XLogP	1,1
Polarare Oberfläche (TPSA)	64,6
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	4
Schwere Atome	17
Formalladung	0
Komplexität	286
Löslichkeit	>35.3 [ug/mL] (The mean of the results at pH 7.4)soluble in Chloroform
Schmelzpunkt	103-105 °C (lit.)
Siedepunkt	466.1±44.0 °C(Predicted)
Dichte	1.27
Lagerbedingungen	2-8°C
Aggregatzustand	Crystalline Powder
pKa (Säurekonstante)	10.87±0.20(Predicted)
Farbe	White
InChI	1S/C12H13NO4/c14-11-6-10(8-16-11)13-12(15)17-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,15)/t10-/m0/s1
InChIKey	BNIBNUOPVTZWRT-JTQLQIEISA-N
SMILES	O=C1C[C@@H](CO1)NC(=O)OCc2ccccc2

Sicherheit & Vorschriften

GHS-Einstufung	WarningH317 (97.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard Classes and Categories	Skin Sens. 1 (97.5%)
Wassergefährdungsklasse (WGK)	3
Zollcode	29321900
R-Sätze (R)	43
Gefahrensymbole	Xi
Sicherheitshinweise (S)	36/37-24/25
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	Skin Sens. 1