4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine

Base Information

• Chemical Name: 4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine
• CAS No.: 40106-58-9
• Molecular Formula: C11H11 Cl N2 S
• Molecular Weight: 238.74
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID30383378
• Wikidata: Q82175066
• Mol file: 40106-58-9.mol

Synonyms:40106-58-9;4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine;3-chloro-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene;DTXSID30383378;MFCD05865130;4-Chloro-6,7,8,9-tetrahydro-5H-cyclohepta-[4,5]thieno[2,3-d]pyrimidine;AKOS000281313;CCG-310210;WAY-388796;3-Chloro-8-thia-4,6- diazatricyclo[7.5.0.0{2,7}]tetradeca- 1(9),2(7),3,5-tetraene;3-chloro-8-thia-4,6-diazatricyclo[7.5.0.0?,?]tetradeca-1(9),2,4,6-tetraene;AS-72605;CS-0072371;FT-0707763;METHYL3,4-DICHLOROPENTAFLUOROBUTYRATE;EN300-08932;SR-01000061387;SR-01000061387-1;Z57052842;F9995-0109;4-Chloro-6,7,8,9-tetrahydro-5H-cyclohepta-4,5-thieno[2,3-d]pyrimidine;4-Chloro-6,7,8,9-tetrahydro-5H-cyclohepta[4.5]thieno[2.3-d]pyrimidine;3-CHLORO-8-THIA-4,6-DIAZATRICYCLO[7.5.0.0(2),?]TETRADECA-1(9),2,4,6-TETRAENE;3-chloro-8-thia-4,6-diazatricyclo[7.5.0.0,2,7]tetradeca-1(9),2,4,6-tetraene

Chemical Property of 4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine

Chemical Property:

• Vapor Pressure: 6.41E-06mmHg at 25°C
• Melting Point: 64oC
• Boiling Point: 389.4°C at 760 mmHg
• Flash Point: 189.3°C
• PSA: 54.02000
• Density: 1.356g/cm³
• LogP: 3.61360
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 238.0331472
• Heavy Atom Count: 15
• Complexity: 239

Purity/Quality:

98%min ^*data from raw suppliers

4-Chloro-6,7,8,9-tetrahydro-5H-cyclohepta-[4,5]thieno[2,3-d]pyrimidine 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2=C(CC1)SC3=C2C(=NC=N3)Cl

Technology Process of 4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine

There total 5 articles about 4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[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: 95.0%

6,7,8,96,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(3H)-one-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(3H)-one (40106-31-8) → 4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3- d]pyrimidine (40106-58-9)

Guidance literature:

With triethylamine; trichlorophosphate; for 24h; Heating;

DOI:10.1002/ardp.201800018

Reference yield:

2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester (40106-13-6) → 4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3- d]pyrimidine (40106-58-9)

Guidance literature:

Multi-step reaction with 2 steps

2: POCl₃

With trichlorophosphate;

Reference yield:

cycloheptanone (502-42-1) → 4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3- d]pyrimidine (40106-58-9)

Guidance literature:

Multi-step reaction with 3 steps

1: morpholine; sulfur / ethanol / 12 h / Reflux

2: 2 h / Reflux

3: trichlorophosphate / 16 h / Reflux

With morpholine; sulfur; trichlorophosphate; In ethanol;

DOI:10.3762/bjoc.7.44

upstream raw materials:

6,7,8,96,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(3H)-one-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(3H)-one

2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile

2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester

Downstream raw materials:

1-hydrazino cyclohepta(b)thieno[2,3-d]pyrimidine

6,7,8,96,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(3H)-one-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(3H)-one

C₁₇H₁₆FN₃OS

methyl-5-cyano-5-(6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-yl)-2-oxocyclohexanecarboxylate