[2-[2-(Fmoc-amino)ethoxy]ethoxy]acetic acid CAS#: 166108-71-0; 凯望编码 (ChemWhat Code): 93432

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名[2-[2-(Fmoc-amino)ethoxy]ethoxy]acetic acid
IUPAC Name2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetic acid
分子结构2-2-Fmoc-aminoethoxyethoxyacetic-acid-CAS-166108-71-0
CAS编号 166108-71-0
别名166108-71-0
[2-[2-(Fmoc-amino)ethoxy]ethoxy]acetic acid
Fmoc-NH-PEG2-CH2COOH
1-(9H-FLUOREN-9-YL)-3-OXO-2,7,10-TRIOXA-4-AZADODECAN-12-OIC ACID
Fmoc-8-amino-3,6-dioxaoctanoic acid
8-(Fmoc-amino)-3,6-dioxaoctanoic acid
{2-[2-(Fmoc-amino)ethoxy]ethoxy}acetic acid
2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetic Acid
FMOC-AEEAC-OH
MFCD01321015
FMOC-AMINO-3,6 DIOXAOCTANOIC ACID
3,6,11-TRIOXA-9-AZADODECANOIC ACID, 12-(9H-FLUOREN-9-YL)-10-OXO-
8-(9-FLUORENYLMETHYLOXYCARBONYL-AMINO)-3,6-DIOXAOCTANOIC ACID
Fmoc-Adoa-OH;8-(Fmoc-amino)-3,6-dioxa-octanoic acid;{2-[2-(Fmoc-amino)-ethoxy]-ethoxy}-acetic acid;Fmoc-8-amino-3,6-dioxa-octanoic acid
[2-(2-(Fmoc-amino)ethoxy)ethoxy]acetic acid
Fmoc-mini-PEG
XQPYRJIMPDBGRW-UHFFFAOYSA-N
Fmoc-AEEA-OH
FMOC-ADOA
2,7,10-Trioxa-4-azadodecan-12-oic acid, 1-(9H-fluoren-9-yl)-3-oxo-
8-[(9H-Fluoren-9-ylmethoxy)carbonylamino]-3,6-dioxa-n-octanoic Acid
[2-[2-[(Fmoc-amino)ethoxy]ethoxy]acetic Acid
Fmoc-NH-PEG2-CH2COOH;
SCHEMBL259018
DTXSID50373231
BCP11185
TD8147
AKOS015840985
AB09039
CS-W007713
HY-W007713
AC-26584
AM808139
AS-17641
BP-22044
SY017426
8-(Fmoc-amino)-3,6-dioxa-n-octanoic Acid
F0719
FT-0645528
2-[2-[2-(Fmoc-amino)ethoxy]ethoxy]acetic acid
EN300-1556421
Fmoc-NH-PEG2-CH2COOHFmoc-NH-PEG2-CH2COOH
A810696
8-(9-Fluorenylmethoxycarbonylamino)-3,6-dioxaoctanoic acid
{2-[2-(Fmoc-amino)ethoxy]ethoxy}acetic acid, >=95.0% (HPLC)
(2-(2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy)ethoxy)acetic acid
[2-[2-[(9H-Fluoren-9-ylmethoxy)carbonylamino]ethoxy]ethoxy]acetic Acid
2-[2-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethoxy)ethoxy]acetic acid
2-{2-[2-({[(9H-FLUOREN-9-YL)METHOXY]CARBONYL}AMINO)ETHOXY]ETHOXY}ACETIC ACID
2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetic acid;1-(9H-Fluoren-9-yl)-3-oxo-2,7,10-trioxa-4-azadodecan-12-oic acid
分子式C21H23NO6
分子量385.4
InChIInChI=1S/C21H23NO6/c23-20(24)14-27-12-11-26-10-9-22-21(25)28-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,19H,9-14H2,(H,22,25)(H,23,24)
InChI KeyXQPYRJIMPDBGRW-UHFFFAOYSA-N
Isomeric SMILESC1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCCOCCOCC(=O)O
Patent Information
Patent IDTitlePublication Date
CN114213283Method for preparing [2-[1-(Fmoc-amino) ethyoxyl] ethyoxyl] acetic acid by one-pot method2022

Physical Data

AppearanceWhite powder

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts1Htetradeuteriomethanol300
1Htetradeuteriomethanol300
Chemical shifts13Ctetradeuteriomethanol

Route of Synthesis (ROS)

Route of Synthesis (ROS) of [2-[2-(Fmoc-amino)ethoxy]ethoxy]acetic acid CAS# 166108-71-0

Route of Synthesis (ROS) of [2-[2-(Fmoc-amino)ethoxy]ethoxy]acetic acid CAS# 166108-71-0

ConditionsYield
With anhydrous sodium carbonate In tetrahydrofuran at 15 – 20℃; for 3h;

Experimental Procedure
Compound A3 (0.2g, 1.23mmol), 2mL of tetrahydrofuran, 2mL of water and sodium carbonate (0.2g, 1.84mmol) were added to the reaction kettle, the reaction temperature was maintained at 15-20°C, and fluorene methoxycarbonyl succinimide was added. (abbreviated as Fmoc-Osu, 0.4 g, 1.23 mmol) to carry out acylation reaction, after 3 hours of reaction, spot plate to confirm the end point of the reaction, then add ethyl acetate to the reaction solution, adjust pH=2-3 with hydrochloric acid, stand for fractionation The organic phase was washed three times with saturated brine, dried over sodium sulfate, and concentrated to obtain Fmoc-AEEA (0.43 g, yield 91%, purity 99.8%).The purity of Fmoc-AEEA synthesized in this example is 99.8%, and the total yield is 88%×91%×93%×91%=67.78%.		91%
With Sodium hydrogenocarbonate In ethanol; lithium hydroxide monohydrate for 6h; pH=9;

Experimental Procedure
 Add sodium bicarbonate solid to adjust the product pH of step d to be about 9, then add 140mL of water, 140ml of ethanol, add 42.5g of Fmoc-osu in batches, react 6h after TLC monitoring, after the completion of the reaction; concentrate most of the ethanol under reduced pressure , the pH was adjusted to 2 with hydrochloric acid, crystal seeds were added for crystallization, the solid was precipitated and the crystallization continued for 2 h, filtered and dried to obtain 41.6 g of a white solid, namely [2-[1-(Fmoc-amino)ethoxy]ethoxy base]acetic acid.Result detection: the obtained [2-[1-(Fmoc-amino)ethoxy]ethoxy]acetic acid has a purity of 99.6% and a yield of 63.2%.		63.2%
With potassium carbonate In lithium hydroxide monohydrate for 16h;

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement CodesP261, 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
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationAt room temperature away from light
StorageAt room temperature away from light
Shelf Life1 year
Market Price
Druglikeness
Lipinski rules component
分子量385.417
logP2.159
HBA7
HBD2
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)94.09
Rotatable Bond (RotB)12
Matching Veber Rules1
Use Pattern
[2-[2-(Fmoc-amino)ethoxy]ethoxy]acetic acid CAS#: 166108-71-0 is an intermediate of API Sermaglutide.

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