3-Oxo-1-phenyl-2,7,10-trioxa-4-azadodecan-12-oic acid

Base Information

• Chemical Name: 3-Oxo-1-phenyl-2,7,10-trioxa-4-azadodecan-12-oic acid
• CAS No.: 165454-06-8
• Molecular Formula: C14H19NO6
• Molecular Weight: 297.30400
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID90448977
• Wikidata: Q72441896
• Mol file: 165454-06-8.mol

Synonyms:165454-06-8;3-Oxo-1-phenyl-2,7,10-trioxa-4-azadodecan-12-oic acid;CBZ-NH-PEG2-CH2COOH;2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetic acid;3,6,11-Trioxa-9-azadodecanoic acid, 10-oxo-12-phenyl-;SCHEMBL127760;Cbz-N-Amido-PEG2-CH2COOH;2-(2-(2-Benzyloxycarbonylaminoethoxy)ethoxy)acetic acid;3-Oxo-1-phenyl-2,7,10-trioxa-4-azadodecan-12-oicacid;DTXSID90448977;MFCD23379879;AKOS016013205;DS-5801;AC-32528;AM808138;HY-135923;CS-0116291;O11043;CBZ-8-AMINO-3,6-DIOXAOCTANOIC ACID DCHA;EN300-7378918;A882395;8-(benzyloxycarbonyl-amino)-3,6-dioxaoctanoic acid;2-[2-(Benzyloxycarbonylaminoethoxy)-ethoxy]-acetic Acid;2-[2-(2-{[(benzyloxy)carbonyl]amino}ethoxy)ethoxy]acetic acid

Chemical Property of 3-Oxo-1-phenyl-2,7,10-trioxa-4-azadodecan-12-oic acid

Chemical Property:

• Boiling Point: 506.6±45.0 °C(Predicted)
• PKA: 3.40±0.10(Predicted)
• PSA: 97.58000
• Density: 1.233±0.06 g/cm3(Predicted)
• LogP: 1.23500
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 297.12123733
• Heavy Atom Count: 21
• Complexity: 304

Purity/Quality:

97% ^*data from raw suppliers

CBZ-8-amino-3,6-dioxaoctanoicacid;CBZ-AEEA min.97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)COC(=O)NCCOCCOCC(=O)O

Technology Process of 3-Oxo-1-phenyl-2,7,10-trioxa-4-azadodecan-12-oic acid

There total 4 articles about 3-Oxo-1-phenyl-2,7,10-trioxa-4-azadodecan-12-oic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 87.0%

N-(benzyloxycarbonyl)-2-(2-(2-aminoethoxy)ethoxy)acetate tert-butyl ester → 2-[2-(N-benzyloxycarbonyl)aminoethoxy]ethoxyacetic acid (165454-06-8)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 0 - 20 ℃; for 3h;

DOI:10.1080/00304940209356773

Reference yield: 61.1%

[2-(N-2-amino ethoxy)ethoxy] acetic acid (134978-97-5,139729-28-5) + benzyl chloroformate (501-53-1,94274-21-2) → 2-[2-(N-benzyloxycarbonyl)aminoethoxy]ethoxyacetic acid (165454-06-8)

Guidance literature:

With sodium hydroxide; In water; at 20 ℃; for 3h;

Reference yield:

2-<2-N-(benzyloxycarbonyl)aminoethoxy>ethanol (145881-74-9) → 2-[2-(N-benzyloxycarbonyl)aminoethoxy]ethoxyacetic acid (165454-06-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: t-BuOK / tetrahydrofuran / 0.5 h / 0 °C

1.2: 42 percent / tetrahydrofuran / -40 °C

2.1: 87 percent / trifluoroacetic acid / CH₂Cl₂ / 3 h / 0 - 20 °C

With potassium tert-butylate; trifluoroacetic acid; In tetrahydrofuran; dichloromethane;

DOI:10.1080/00304940209356773

upstream raw materials:

2-<2-N-(benzyloxycarbonyl)aminoethoxy>ethanol

[2-(N-2-amino ethoxy)ethoxy] acetic acid

benzyl chloroformate

Downstream raw materials:

carbobenzyloxy-aminoethoxyethoxy acetate

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