PHA-543613 hydrochloride

Base Information

• Chemical Name: PHA-543613 hydrochloride
• CAS No.: 478149-53-0
• Molecular Formula: C15H17N3O2.2HCl
• Molecular Weight: 271.319
• European Community (EC) Number: 663-690-8
• UNII: 13XQH31A5R
• Wikipedia: PHA-543,613
• Wikidata: Q27251549
• Mol file: 478149-53-0.mol

Synonyms:PHA-543613 hydrochloride;PHA 543613 HYDROCHLORIDE;1586767-92-1;PHA-543613 monohydrochloride salt;UNII-13XQH31A5R;478149-53-0;13XQH31A5R;Furo(2,3-C)pyridine-5-carboxamide, N-(3R)-1-azabicyclo(2.2.2)oct-3-yl-, hydrochloride (1:1);N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]furo[2,3-c]pyridine-5-carboxamide;hydrochloride;UNII-R36R9KVD6Y;N-(3R)-1-Azabicyclo[2.2.2]oct-3-yl-furo[2,3-c]pyridine-5-carboxamide hydrochloride;SCHEMBL19379545;AKOS024457421;Q27251549;N-[(3r)-1-azabicyclo[2.2.2]oct-3-yl]furo[2,3-c]pyridine-5-carboxamide hydrochloride

Chemical Property of PHA-543613 hydrochloride

Chemical Property:

• PSA: 58.37000
• LogP: 2.78260
• Storage Temp.: Store at +4°C
• Solubility.: DMSO: ≥20mg/mL
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 307.1087545
• Heavy Atom Count: 21
• Complexity: 381

Purity/Quality:

99%, ^*data from raw suppliers

PHA543613hydrochloride ≥98%(HPLC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CN2CCC1C(C2)NC(=O)C3=NC=C4C(=C3)C=CO4.Cl
• Isomeric SMILES: C1CN2CCC1[C@H](C2)NC(=O)C3=NC=C4C(=C3)C=CO4.Cl

Technology Process of PHA-543613 hydrochloride

There total 12 articles about PHA-543613 hydrochloride 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%

furo[2,3-c]pyridine-5-carboxylic acid (478148-62-8) + (R)-quinuclidine-3-amine hydrochloride (137661-31-5) → PHA-543613 (478149-53-0)

Guidance literature:

With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In chloroform; at 20 ℃; for 16h;

Reference yield:

furo[2,3-c]pyridine-5-carboxylic acid (478148-62-8) + (3R)-quinuclidin-3-amine dihydrochloride (6530-09-2,119904-90-4,120538-52-5,123536-14-1,124577-62-4,126358-22-3,137661-30-4,137661-31-5) → PHA-543613 (478149-53-0)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20 ℃; for 3h;

DOI:10.1021/jm0602413

Reference yield:

2-chloro-3-hydroxypyridine (6636-78-8) → PHA-543613 (478149-53-0)

Guidance literature:

Multi-step reaction with 8 steps

1: aq. NaHCO₃ / 15 h / 90 °C

2: aq. NaHCO₃; I₂ / 48 h / 20 °C

3: 11.4 g / Pd(PPh₃)2Cl₂; CuI; Et₃N / tetrahydrofuran; CHCl₃ / 3 h / 20 °C

4: CuI; diisopropylamine / methanol / 6 h / 45 - 50 °C

5: 19.5 g / Zn; aq. HCl / ethanol / 1 h / Heating

6: 86 percent / oxalyl chloride; DMSO; Et₃N / CH₂Cl₂ / -78 - 20 °C

7: aq. KH₂PO₄; sodium chlorite / dimethylsulfoxide

8: diisopropylethylamine; O-(7-azabenzotriazol-1-yl)-N,N,N',N'-tetramethyluronium*PF₆ / dimethylformamide / 3 h / 20 °C

With hydrogenchloride; bis-triphenylphosphine-palladium(II) chloride; sodium chlorite; potassium dihydrogenphosphate; copper(l) iodide; oxalyl dichloride; iodine; sodium hydrogencarbonate; dimethyl sulfoxide; triethylamine; diisopropylamine; N-ethyl-N,N-diisopropylamine; HATU; zinc; In tetrahydrofuran; methanol; ethanol; dichloromethane; chloroform; dimethyl sulfoxide; N,N-dimethyl-formamide; 3: Sonogashira coupling / 6: Swern oxidation;

DOI:10.1021/jm0602413

upstream raw materials:

furo[2,3-c]pyridine-5-carboxylic acid

(3R)-quinuclidin-3-amine dihydrochloride

furo[2,3-c]pyridine-5-carbaldehyde

furo[2,3-c]pyridin-5-yl methanol

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