3,9-Bis((ethylthio)methyl)-K-252a

Base Information

• Chemical Name: 3,9-Bis((ethylthio)methyl)-K-252a
• CAS No.: 156177-65-0
• Deprecated CAS: 170587-65-2
• Molecular Formula: C₃₃H₃₃N₃O₅S₂
• Molecular Weight: 615.774
• Hs Code.: 2922500090
• UNII: 200HA2LIMK
• Wikidata: Q27075851
• Pharos Ligand ID: WT955BQQPHVU
• ChEMBL ID: CHEMBL290352
• Mol file: 156177-65-0.mol

Synonyms:3,9-bis((ethylthio)methyl)-K-252a;3,9-bis(EtSM)-K-252a;CEP 1347;CEP-1347;CEP1347;KT 7515;KT-7515;KT7515

Chemical Property of 3,9-Bis((ethylthio)methyl)-K-252a

Chemical Property:

• Refractive Index: 1.756
• Boiling Point: 786.8±60.0 °C(Predicted)
• PKA: 11.94±0.40(Predicted)
• PSA: 145.32000
• Density: 1.51g/cm³
• LogP: 6.49010
• Solubility.: <6.16mg/ml in DMSO
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 615.18616351
• Heavy Atom Count: 43
• Complexity: 1150

Purity/Quality:

99%, ^*data from raw suppliers

CEP 1347 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCSCC1=CC2=C(C=C1)N3C4CC(C(O4)(N5C6=C(C=C(C=C6)CSCC)C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O
• Isomeric SMILES: CCSCC1=CC2=C(C=C1)N3[C@H]4C[C@@]([C@](O4)(N5C6=C(C=C(C=C6)CSCC)C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O
• Recent ClinicalTrials: Safety and Efficacy Study of CEP-1347 in the Treatment of Parkinson's Disease

Technology Process of 3,9-Bis((ethylthio)methyl)-K-252a

There total 5 articles about 3,9-Bis((ethylthio)methyl)-K-252a 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:

K-252a (99533-80-9,97161-97-2) → CEP-1347 (156177-65-0)

Guidance literature:

Multi-step reaction with 5 steps

1: 93 percent / DMAP / tetrahydrofuran / Ambient temperature

2: 66 percent / TiCl₄ / CH₂Cl₂ / 2 h

3: 65 percent / NaBH₄ / methanol; CHCl₃ / 0.5 h / 0 °C

4: 90 percent / NaOMe / methanol; 1,2-dichloro-ethane / 0.5 h / Ambient temperature

5: camphorsulfonic acid / CH₂Cl₂ / 96 h / Ambient temperature

With dmap; sodium tetrahydroborate; camphor-10-sulfonic acid; sodium methylate; titanium tetrachloride; In tetrahydrofuran; methanol; dichloromethane; chloroform; 1,2-dichloro-ethane;

DOI:10.1021/jm970031d

Reference yield:

C31H25N3O7 (178459-03-5) → CEP-1347 (156177-65-0)

Guidance literature:

Multi-step reaction with 4 steps

1: 66 percent / TiCl₄ / CH₂Cl₂ / 2 h

2: 65 percent / NaBH₄ / methanol; CHCl₃ / 0.5 h / 0 °C

3: 90 percent / NaOMe / methanol; 1,2-dichloro-ethane / 0.5 h / Ambient temperature

4: camphorsulfonic acid / CH₂Cl₂ / 96 h / Ambient temperature

With sodium tetrahydroborate; camphor-10-sulfonic acid; sodium methylate; titanium tetrachloride; In methanol; dichloromethane; chloroform; 1,2-dichloro-ethane;

DOI:10.1021/jm970031d

Reference yield:

C33H25N3O9 (121664-78-6) → CEP-1347 (156177-65-0)

Guidance literature:

Multi-step reaction with 3 steps

1: 65 percent / NaBH₄ / methanol; CHCl₃ / 0.5 h / 0 °C

2: 90 percent / NaOMe / methanol; 1,2-dichloro-ethane / 0.5 h / Ambient temperature

3: camphorsulfonic acid / CH₂Cl₂ / 96 h / Ambient temperature

With sodium tetrahydroborate; camphor-10-sulfonic acid; sodium methylate; In methanol; dichloromethane; chloroform; 1,2-dichloro-ethane;

DOI:10.1021/jm970031d

upstream raw materials:

C₂₉H₂₅N₃O₇

ethanethiol

K-252a

C₃₁H₂₅N₃O₇

Refernces