Ptach

Base Information

• Chemical Name: Ptach
• CAS No.: 848354-66-5
• Molecular Formula: C₂₀H₂₆N₂O₂S₂
• Molecular Weight: 390.571
• Hs Code.: 2934100090
• European Community (EC) Number: 635-730-4
• ChEMBL ID: CHEMBL368036
• DSSTox Substance ID: DTXSID10464593
• Nikkaji Number: J2.120.681D
• Wikidata: Q27166466
• Mol file: 848354-66-5.mol

Synonyms:PTACH;848354-66-5;NCH 51;NCH-51;S-(7-Oxo-7-((4-phenylthiazol-2-yl)amino)heptyl) 2-methylpropanethioate;Cpd 51;S-(7-Oxo-7-((4-phenylthiazol-2-yl)amino)-heptyl) 2-methylpropanethioate;MFCD08705329;S-[6-(4-Phenyl-2-thiazolylcarbamoyl)hexyl] thioisobutyrate;S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 2-methylpropanethioate;2-Methylpropanethioic acid S-[7-oxo-7-[(4-phenyl-2-thiazolyl)amino]heptyl] ester;7-[(2-METHYLPROPANOYL)SULFANYL]-N-(4-PHENYL-1,3-THIAZOL-2-YL)HEPTANAMIDE;NCH 5;PTACH (NCH-51);CHEMBL368036;SCHEMBL7996639;CHEBI:94652;DTXSID10464593;EX-A920;YIB35466;PTACH, >=98% (HPLC), solid;AKOS016003984;CS-5224;NCGC00165871-01;HY-12954;MS-21879;FT-0700373;N11076;A1-01874;BRD-K52522949-001-02-5;Q27166466;HDAC Inhibitor XXII, NCH51 - CAS 848354-66-5;2-Methylpropanethioic acid s-[7-oxo-7-[(4-phenyl-2-thiazolyl)amino]heptyl]ester

Chemical Property of Ptach

Chemical Property:

• Melting Point: 127-128 °C(Solv: hexane (110-54-3); ethyl acetate (141-78-6))
• Refractive Index: 1.588
• PKA: 9.52±0.50(Predicted)
• PSA: 112.60000
• Density: 1.181g/cm³
• LogP: 5.68790
• Storage Temp.: 2-8°C
• Solubility.: DMSO: soluble26mg/mL
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 390.14357042
• Heavy Atom Count: 26
• Complexity: 440

Purity/Quality:

99% ^*data from raw suppliers

NCH 51 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 41
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(=O)SCCCCCCC(=O)NC1=NC(=CS1)C2=CC=CC=C2
• Uses: NCH 51 is a Histone deacetylase inhibitor.

Technology Process of Ptach

There total 6 articles about Ptach 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:

isobutyryl chloride (79-30-1) + NCH-31 (728890-52-6) → NCH-51 (848354-66-5)

Guidance literature:

With pyridine; dmap; In dichloromethane; at 20 ℃;

DOI:10.1021/jm049207j

Reference yield:

7-bromoheptanoic acid (30515-28-7) → NCH-51 (848354-66-5)

Guidance literature:

Multi-step reaction with 5 steps

1: oxalyl chloride; DMF / CH₂Cl₂ / 2 h / 20 °C

2: Et₃N / CH₂Cl₂ / 20 °C

3: ethanol / 20 °C

4: aq. NaOH / ethanol / 20 °C

5: 4-(dimethylamino)pyridine; pyridine / CH₂Cl₂ / 20 °C

With pyridine; dmap; sodium hydroxide; oxalyl dichloride; triethylamine; N,N-dimethyl-formamide; In ethanol; dichloromethane;

DOI:10.1021/jm049207j

Reference yield:

ethyl 7-bromoheptanoate (29823-18-5) → NCH-51 (848354-66-5)

Guidance literature:

Multi-step reaction with 6 steps

1: 99 percent / aq. LiOH / ethanol / 20 °C

2: oxalyl chloride; DMF / CH₂Cl₂ / 2 h / 20 °C

3: Et₃N / CH₂Cl₂ / 20 °C

4: ethanol / 20 °C

5: aq. NaOH / ethanol / 20 °C

6: 4-(dimethylamino)pyridine; pyridine / CH₂Cl₂ / 20 °C

With pyridine; dmap; lithium hydroxide; sodium hydroxide; oxalyl dichloride; triethylamine; N,N-dimethyl-formamide; In ethanol; dichloromethane;

DOI:10.1021/jm049207j

upstream raw materials:

isobutyryl chloride

NCH-31

7-bromoheptanoic acid

ethyl 7-bromoheptanoate

Refernces