7-Methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene

Base Information

• Chemical Name: 7-Methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene
• CAS No.: 84030-20-6
• Molecular Formula: C₈H₁₅N₃
• Molecular Weight: 153.227
• Hs Code.: 29335990
• European Community (EC) Number: 281-791-1
• UNII: S8JQ539BWX
• DSSTox Substance ID: DTXSID70232932
• Nikkaji Number: J267.465C
• Wikipedia: 7-Methyl-1,5,7-triazabicyclo(4.4.0)dec-5-ene
• Wikidata: Q66317693
• Mol file: 84030-20-6.mol

Synonyms:84030-20-6;7-methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene;MTBD;1-Methyl-2,3,4,6,7,8-hexahydro-1H-pyrimido[1,2-a]pyrimidine;1,3,4,6,7,8-Hexahydro-1-methyl-2H-pyrimido[1,2-a]pyrimidine;1,3,4,6,7,8-Hexahydro-1-methyl-2H-pyrimido(1,2-a)pyrimidine;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine;2H-Pyrimido[1,2-a]pyrimidine, 1,3,4,6,7,8-hexahydro-1-methyl-;EINECS 281-791-1;S8JQ539BWX;1-methyl-1H,2H,3H,4H,6H,7H,8H-[1,3]diazino[1,2-a]pyrimidine;1-Methyl-1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine;7-methyl-1,5,7-triazabicyclo(4.4.0)dec-5-ene;1-Methyl-2,3,4,6,7,8-hexahydropyrimido(1,2-a)pyrimidine;1,3,4,6,7,8-HEXAHYDRO-1-METHYL-2H-PYRIMIDOL[1,2-A]PYRIMIDINE;UNII-S8JQ539BWX;SCHEMBL58331;DTXSID70232932;CS-B0737;MFCD00043004;AKOS016011068;1-Methyl-1,3:2,3-dipropanoguanidine;DS-6614;AC-30872;FT-0742384;M1443;EN300-6498609;7-methyl-1,5,7-triazabicyclo[4.4.0]deca-5-ene;J-509568;7-Methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene, 98%;1-Methyl-1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine #;7-Methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene, purum, >=98.0% (GC);JandaJel(TM)-1,3,4,6,7,8-hexahydro-2H-pyrimido-[1,2-a] pyrimidine, 100-200 mesh, extent of labeling: 2.3 mmol/g loading, 1 % cross-linked

Chemical Property of 7-Methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene

Chemical Property:

• Vapor Pressure: 0.00125mmHg at 25°C
• Refractive Index: n20/D 1.537(lit.)
• Boiling Point: 75-79 °C0.1 mm Hg(lit.)
• PKA: 14.37±0.20(Predicted)
• Flash Point: >230 °F
• PSA: 18.84000
• Density: 1.067 g/mL at 25 °C(lit.)
• LogP: -0.30500
• Storage Temp.: 0-10°C
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 153.126597491
• Heavy Atom Count: 11
• Complexity: 176

Purity/Quality:

99%, ^*data from raw suppliers

7-Methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CN1CCCN2C1=NCCC2
• Uses: 7-Methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene may be used in microwave-promoted, palladium-catalyzed C-N bond-forming reactions with aryl/heteroaryl nonaflates and amines. It may be used as strong base to investigate the podand solvents, tris(oxaalkyl)phenylsilanes and tris(oxaalkyl)phosphates.

Technology Process of 7-Methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene

There total 10 articles about 7-Methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene 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: 94.0%

1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine (5807-14-7,389623-48-7) + dimethyl sulfate (77-78-1) → 1-methyl-2,3,4,6,7,8-hexahydro-1H-pyrimido[1,2-a]pyrimidine (84030-20-6)

Guidance literature:

With sodium hydride; In tetrahydrofuran; at 50 - 60 ℃; for 4h; Inert atmosphere;

Reference yield: 88.4%

1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine (5807-14-7,389623-48-7) + carbonic acid dimethyl ester (616-38-6) → 1-methyl-2,3,4,6,7,8-hexahydro-1H-pyrimido[1,2-a]pyrimidine (84030-20-6)

Guidance literature:

at 97 - 98 ℃; for 7h;

Reference yield:

1-(3-aminopropyl)tetrahydro-2(1H)-pyrimidinone (13173-07-4) → 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine (5807-14-7,389623-48-7) + 1-methyl-2,3,4,6,7,8-hexahydro-1H-pyrimido[1,2-a]pyrimidine (84030-20-6)

Guidance literature:

With silica-doped aluminum oxide; In methanol; at 253 ℃; under 750.075 Torr; Reagent/catalyst; Temperature; Solvent; Inert atmosphere;

upstream raw materials:

1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine

carbonic acid dimethyl ester

bis(3-aminopropyl)amine

1-(3-aminopropyl)tetrahydro-2(1H)-pyrimidinone

Downstream raw materials:

nipecotyl-N-MePhe-N-MePhe-N-MePhe-N-MePhe-CONH₂

nipecotyl-2-naphthylalanyl-N-MePhe-N-MePhe-N-MePhe-CONH₂

nipecotyl-cyclohexylalanyl-N-MePhe-N-MePhe-N-MePhe-CONH₂

4-aminobutyroyl-N-MePhe-N-MePhe-N-MePhe-N-MePhe-CONH₂

Refernces

• 1、 -. "PROCESS FOR THE PRODUCTION OF CYCLIC GUANIDINE DERIVATES". . . Retrieved 2021/04/30.
• 2、 -. "METHOD FOR PREPARING A BICYCLIC GUANIDINE AND ITS DERIVATIVES". Paragraph 0054. . Retrieved 2019/05/30.