4-(Benzylsulfanyl)-7h-pyrrolo[2,3-d]pyrimidine

Base Information

• Chemical Name: 4-(Benzylsulfanyl)-7h-pyrrolo[2,3-d]pyrimidine
• CAS No.: 4786-75-8
• Molecular Formula: C13H11N3S
• Molecular Weight: 241.316
• NSC Number: 102337
• DSSTox Substance ID: DTXSID80295497
• Wikidata: Q82035448
• ChEMBL ID: CHEMBL4740308
• Mol file: 4786-75-8.mol

Synonyms:4786-75-8;4-(benzylsulfanyl)-7h-pyrrolo[2,3-d]pyrimidine;4-(Benzylthio)-7H-pyrrolo[2,3-d]pyrimidine;CHEMBL4740308;NSC102337;SCHEMBL192920;DTXSID80295497;SEBPANKEZPWZQP-UHFFFAOYSA-N;BDBM50562410;NSC-102337;7h-pyrrolo[2,3-d]pyrimidine,4-[(phenylmethyl)thio]-

Chemical Property of 4-(Benzylsulfanyl)-7h-pyrrolo[2,3-d]pyrimidine

Chemical Property:

• Vapor Pressure: 4.53E-08mmHg at 25°C
• Boiling Point: 456°C at 760 mmHg
• Flash Point: 229.6°C
• Density: 1.33g/cm³
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 241.06736854
• Heavy Atom Count: 17
• Complexity: 243

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CSC2=NC=NC3=C2C=CN3

Technology Process of 4-(Benzylsulfanyl)-7h-pyrrolo[2,3-d]pyrimidine

There total 3 articles about 4-(Benzylsulfanyl)-7h-pyrrolo[2,3-d]pyrimidine 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: 79.0%

4-chloro-1H-pyrrolo[2,3-d]pyrimidine + phenylmethanethiol (100-53-8) → 4-(benzylthio)-7H-pyrrolo[2,3-d]pyrimidine (4786-75-8)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; isopropyl alcohol; at 85 ℃; for 48h;

Reference yield: 70.0%

phenylmethanethiol (100-53-8) + 4-chloro-1H-pyrrolo[2,3-d]pyrimidine (3680-69-1) → 4-(benzylthio)-7H-pyrrolo[2,3-d]pyrimidine (4786-75-8)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1016/j.ejmech.2020.112968

Reference yield:

→ 4-(benzylthio)-7H-pyrrolo[2,3-d]pyrimidine (4786-75-8)

Guidance literature:

DOI:10.1002/jps.2600541234

upstream raw materials:

phenylmethanethiol

4-chloro-1H-pyrrolo[2,3-d]pyrimidine

Downstream raw materials:

(4aS,6R,7S,7aR)-6-[4-(Benzylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-(4-methoxyphenyl)hexahydrocyclopenta[d][1,3]dioxin-7-ol

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