6-(N-Fmoc-piperazin-1-yl)-4(3H)-quinazolinone-3-acetic acid

Base Information

• Chemical Name: 6-(N-Fmoc-piperazin-1-yl)-4(3H)-quinazolinone-3-acetic acid
• CAS No.: 269078-82-2
• Molecular Formula: C₂₉H₂₆N₄O₅
• Molecular Weight: 510.549
• DSSTox Substance ID: DTXSID40373301
• Wikidata: Q82161455
• Mol file: 269078-82-2.mol

Synonyms:269078-82-2;6-(N-Fmoc-piperazin-1-yl)-4(3H)-quinazolinone-3-acetic acid;2-(6-(4-(((9H-Fluoren-9-yl)methoxy)carbonyl)piperazin-1-yl)-4-oxoquinazolin-3(4H)-yl)acetic acid;2-[6-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetic acid;3(4H)-Quinazolineaceticacid, 6-[4-[(9H-fluoren-9-ylmethoxy)carbonyl]-1-piperazinyl]-4-oxo-;Fmoc-6-piperazin-1-yl-4(3H)-quinazolinone-3-acetic acid;SCHEMBL18130555;DTXSID40373301;VZGHGQCDHTXSNJ-UHFFFAOYSA-N;MFCD01074698;AKOS027439428;AS-78089;CS-0162802;D83476;6-(N-Fmoc-piperazin-1-yl)-4(3H)-quinazolinone-3-acetic acid, AldrichCPR;[6-(4-{[(9H-Fluoren-9-yl)methoxy]carbonyl}piperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]acetic acid;2-(6-(4-(((9H-Fluoren-9-yl)methoxy)carbonyl)piperazin-1-yl)-4-oxoquinazolin-3(4H)-yl)aceticacid;2-[6-(4-{[(9H-fluoren-9-yl)methoxy]carbonyl}piperazin-1-yl)-4-oxo-3,4-dihydroquinazolin-3-yl]acetic acid

Chemical Property of 6-(N-Fmoc-piperazin-1-yl)-4(3H)-quinazolinone-3-acetic acid

Chemical Property:

• Boiling Point: 786.4±70.0 °C(Predicted)
• PKA: 3.67±0.10(Predicted)
• PSA: 104.97000
• Density: 1.41±0.1 g/cm3(Predicted)
• LogP: 3.55510
• Storage Temp.: Store at 0-5°C
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 510.19031994
• Heavy Atom Count: 38
• Complexity: 912

Purity/Quality:

97% ^*data from raw suppliers

6-(N-Fmoc-piperazin-1-yl)-4(3H)-quinazolinone-3-aceticacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1C2=CC3=C(C=C2)N=CN(C3=O)CC(=O)O)C(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46

Technology Process of 6-(N-Fmoc-piperazin-1-yl)-4(3H)-quinazolinone-3-acetic acid

There total 6 articles about 6-(N-Fmoc-piperazin-1-yl)-4(3H)-quinazolinone-3-acetic 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: 66.0%

9H-fluoren-9-ylmethyl 4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxylate → 2-[6-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetic acid (269078-82-2)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; at 20 ℃; for 8h;

Reference yield:

2-nitro-5-piperazin-1-ylbenzoic acid (183622-35-7) → 2-[6-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetic acid (269078-82-2)

Guidance literature:

Multi-step reaction with 5 steps

1: sodium hydrogencarbonate / water; 1,4-dioxane / 20 h / 0 - 20 °C

2: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 18 h / 20 °C / Inert atmosphere

3: acetic acid; zinc / 6 h / 20 °C

4: ethanol / 12 h / 80 °C / Inert atmosphere

5: hydrogenchloride / 1,4-dioxane / 8 h / 20 °C

With hydrogenchloride; sodium hydrogencarbonate; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; acetic acid; N-ethyl-N,N-diisopropylamine; zinc; In 1,4-dioxane; ethanol; water; N,N-dimethyl-formamide;

Reference yield:

5-chloro-2-nitrobenzoic acid (2516-95-2) → 2-[6-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetic acid (269078-82-2)

Guidance literature:

Multi-step reaction with 6 steps

1: N,N-dimethyl-formamide / 6 h / 110 °C

2: sodium hydrogencarbonate / water; 1,4-dioxane / 20 h / 0 - 20 °C

3: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 18 h / 20 °C / Inert atmosphere

4: acetic acid; zinc / 6 h / 20 °C

5: ethanol / 12 h / 80 °C / Inert atmosphere

6: hydrogenchloride / 1,4-dioxane / 8 h / 20 °C

With hydrogenchloride; sodium hydrogencarbonate; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; acetic acid; N-ethyl-N,N-diisopropylamine; zinc; In 1,4-dioxane; ethanol; water; N,N-dimethyl-formamide;

upstream raw materials:

2-nitro-5-piperazin-1-ylbenzoic acid

5-chloro-2-nitrobenzoic acid

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