BQ-788 free acid

Base Information

• Chemical Name: BQ-788 free acid
• CAS No.: 173326-37-9
• Molecular Formula: C₃₄H₅₁N₅O₇
• Molecular Weight: 641.808
• UNII: 6MB0YNA8DJ
• Wikipedia: BQ-788
• Wikidata: Q27265151
• ChEMBL ID: CHEMBL1741040
• Mol file: 173326-37-9.mol

Synonyms:BQ 788;BQ-788;BQ788;N-2,6-dimethylpiperidinocarbonyl-gamma-MeLeu-Trp(COOMe)-Nle-ONa;N-cis-2,6-dimethylpiperidinocarbonyl-gamma-methylleucyl-tryptophyl(COOMe)-norleucine;sodium 2-((2-(((2,6-dimethyl-1-piperidinyl)carbonyl)amino)-4,4-dimethylpentanoyl)(1-(methoxycarbonyl)-D-tryptophyl)amino)hexanoate

Chemical Property of BQ-788 free acid

Chemical Property:

• PKA: 3.40±0.10(Predicted)
• PSA: 159.07000
• Density: 1.23±0.1 g/cm3(Predicted)
• LogP: 5.93060
• XLogP3: 5.8
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 14
• Exact Mass: 641.37884898
• Heavy Atom Count: 46
• Complexity: 1070

Purity/Quality:

97% ^*data from raw suppliers

BQ-788 98+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(CC1=CN(C2=CC=CC=C21)C(=O)OC)NC(=O)C(CC(C)(C)C)NC(=O)N3C(CCCC3C)C
• Isomeric SMILES: CCCC[C@H](C(=O)O)NC(=O)[C@@H](CC1=CN(C2=CC=CC=C21)C(=O)OC)NC(=O)[C@H](CC(C)(C)C)NC(=O)N3[C@@H](CCC[C@@H]3C)C
• Recent ClinicalTrials: The Effect of Endothelin and L-Arginine on Racial Differences in Vasoconstriction

Technology Process of BQ-788 free acid

There total 16 articles about BQ-788 free 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: 85.0%

N-cis-2,6-dimethylpiperidinocarbonyl-γ-methylleucyl-D-1-(methoxycarbonyl)tryptophanyl-D-norleucine benzyl eater → N-cis-2,6-dimethylpiperidinocarbonyl-γ-methylleucyl-D-1-(methoxycarbonyl)tryptophanyl-D-norleucine (173326-37-9)

Guidance literature:

With hydrogen; palladium on activated charcoal; In diethyl ether; at 23 ℃; for 2h;

DOI:10.1021/jo00130a028

Reference yield:

HCl*D-Nle-OBzl (173204-47-2) → N-cis-2,6-dimethylpiperidinocarbonyl-γ-methylleucyl-D-1-(methoxycarbonyl)tryptophanyl-D-norleucine (173326-37-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 87 percent / 2-(1H-benzotriazol-1-yl)-1,1,3,3-tetramethyluronium hexafluorophosphate, diisopropylethylamine / dimethylformamide / 3 h / 23 °C

2: 85 percent / H₂ / Pd/C / diethyl ether / 2 h / 23 °C

With hydrogen; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; palladium on activated charcoal; In diethyl ether; N,N-dimethyl-formamide;

DOI:10.1021/jo00130a028

Reference yield:

Boc-D-Trp-OH (5241-64-5) → N-cis-2,6-dimethylpiperidinocarbonyl-γ-methylleucyl-D-1-(methoxycarbonyl)tryptophanyl-D-norleucine (173326-37-9)

Guidance literature:

Multi-step reaction with 7 steps

1: 85 percent / ethyl(3-(3-dimethylamino)propyl)carbodiimide hydrochloride, N-methylmorpholine, N-hydroxybenzotriazole / dimethylformamide / 23 °C

2: 90 percent / 4-(dimethylamino)pyridine / acetonitrile / 3 h / 23 °C

3: 90 percent / HCl gas / dioxane / 1.5 h / 23 °C

4: 92 percent / ethyl(3-(3-dimethylamino)propyl)carbodiimide hydrochloride, N-methylmorpholine, N-hydroxybenzotriazole / dimethylformamide / 12 h / 23 °C

5: 89 percent / H₂ / Pd/C / diethyl ether / 2 h / 23 °C

6: 87 percent / 2-(1H-benzotriazol-1-yl)-1,1,3,3-tetramethyluronium hexafluorophosphate, diisopropylethylamine / dimethylformamide / 3 h / 23 °C

7: 85 percent / H₂ / Pd/C / diethyl ether / 2 h / 23 °C

With 4-methyl-morpholine; hydrogenchloride; dmap; hydrogen; benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; palladium on activated charcoal; In 1,4-dioxane; diethyl ether; N,N-dimethyl-formamide; acetonitrile;

DOI:10.1021/jo00130a028

upstream raw materials:

HCl*D-Nle-OBzl

Boc-D-Trp-OH

N-(tert-butoxycarbonyl)-L-tert-leucine

(R)-2-(N-t-butoxycarbonylamino)hexanoic acid

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