N,N-Dimethyl-N-(4-(((2-(4-methylphenyl)-6,7-dihydro-5H-benzocyclohepten-8-yl)carbonyl)amino)benzyl)tetrahydro-2H-pyran-4-aminium chloride

Base Information

Chemical Name:N,N-Dimethyl-N-(4-(((2-(4-methylphenyl)-6,7-dihydro-5H-benzocyclohepten-8-yl)carbonyl)amino)benzyl)tetrahydro-2H-pyran-4-aminium chloride
CAS No.:229005-80-5
Molecular Formula:C₃₃H₃₉N₂O₂*Cl
Molecular Weight:531.138
Hs Code.:
UNII:BQW1Y9KIIP
Pharos Ligand ID:UGZTC753NTF4
ChEMBL ID:CHEMBL41275
Mol file:229005-80-5.mol

Synonyms:N,N-dimethyl-N-(4-(((2-(4-methylphenyl)-6,7-dihydro-5H-benzocyclohepten-8-yl)carbonyl)amino)benzyl)tetrahydro-2H-pyran-4-aminium chloride;N-((4-(((6,7-dihydro-2-(4-methylphenyl)-5H-benzocyclohepten-8-yl)carbonyl)amino)phenyl)methyl)tetrahydro-N,N-dimethyl-2H-pyran-4-aminium chloride;TAK 779;TAK-779

Suppliers and Price of N,N-Dimethyl-N-(4-(((2-(4-methylphenyl)-6,7-dihydro-5H-benzocyclohepten-8-yl)carbonyl)amino)benzyl)tetrahydro-2H-pyran-4-aminium chloride

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Sigma-Aldrich
TAK-779 ≥98% (HPLC)
5mg
$ 157.00

Sigma-Aldrich
TAK-779 ≥98% (HPLC)
25mg
$ 605.00

DC Chemicals
TAK-779 >98%
1 g
$ 2400.00

DC Chemicals
TAK-779 >98%
250 mg
$ 1200.00

DC Chemicals
TAK-779 >98%
100 mg
$ 650.00

Crysdot
TAK-779 98+%
5mg
$ 72.00

Crysdot
TAK-779 98+%
10mg
$ 130.00

ChemScene
TAK-779 99.73%
5mg
$ 124.00

ChemScene
TAK-779 99.73%
10mg
$ 222.00

Cayman Chemical
TAK-779
10mg
$ 280.00

Total 14 raw suppliers

Chemical Property of N,N-Dimethyl-N-(4-(((2-(4-methylphenyl)-6,7-dihydro-5H-benzocyclohepten-8-yl)carbonyl)amino)benzyl)tetrahydro-2H-pyran-4-aminium chloride

Chemical Property:

Boiling Point:°Cat760mmHg
Flash Point:°C
PSA：26.30000
Density:g/cm³
LogP:8.17110
Storage Temp.:2-8°C
Solubility.:H2O: soluble3mg/mL, clear (warmed)
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:6
Exact Mass:530.2700062
Heavy Atom Count:38
Complexity:769

Purity/Quality:

99%, ^*data from raw suppliers

TAK-779 ≥98% (HPLC) ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1=CC=C(C=C1)C2=CC3=C(CCCC(=C3)C(=O)NC4=CC=C(C=C4)C[N+](C)(C)C5CCOCC5)C=C2.[Cl-]
Uses TAK-779 has been used to inhibit CC chemokine ligand 5 (CCL5)– C-C chemokine receptor type 5 (CCR5) interaction in vitro in natural killer (NK) cytotoxicity assay. It has also been used as a blocker of CCR5 to study its effects and to evaluate the opening of the Panx-1 channels on peripheral blood mononuclear cells (PBMCs) isolated from human immunodeficiency virus (HIV)-infected individuals.

Technology Process of N,N-Dimethyl-N-(4-(((2-(4-methylphenyl)-6,7-dihydro-5H-benzocyclohepten-8-yl)carbonyl)amino)benzyl)tetrahydro-2H-pyran-4-aminium chloride

There total 32 articles about N,N-Dimethyl-N-(4-(((2-(4-methylphenyl)-6,7-dihydro-5H-benzocyclohepten-8-yl)carbonyl)amino)benzyl)tetrahydro-2H-pyran-4-aminium chloride 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: 89.0%

: 229005-52-1
2-(4-methylphenyl)-N-(4-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}phenyl)-6,7-dihydro-5H-benzo[a][7]annulene-8-carboxamide

: 121-45-9
phosphorous acid trimethyl ester

: 229005-80-5
TAK-779

Guidance literature:: With trimethyl phosphite; N-chloro-succinimide; at 80 ℃; for 6h;
DOI:10.1016/S0040-4020(00)01093-0

Reference yield: 86.0%

: 38035-10-8
N,N-dimethyl-N-tetrahydro-2H-pyran-4-ylamine

: 229008-30-4
N-(4-chloromethylphenyl)-2-(4-methylphenyl)-6,7-dihydro-5H-benzocycloheptene-8-carboxamide

: 229005-80-5
TAK-779

Guidance literature:: In N,N-dimethyl-formamide; at 20 ℃; for 23h;
DOI:10.1021/jm9906264

Reference yield:

: 229006-86-4
3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-one

: 229005-80-5
TAK-779

Guidance literature:: Multi-step reaction with 6 steps

1.1: BF₃*Et₂O; i-Pr₂NEt / CH₂Cl₂ / 6.5 h / -30 - 20 °C

2.1: NaBH₄

2.2: aq. HCl / 65 °C

3.1: 6.1 g / 30 percent H₂O₂; aq. NaH₂PO₄; NaClO₂ / toluene; methanol / 1 h / 50 °C / pH 2

4.1: oxalyl chloride; DMF / tetrahydrofuran / 2 h / 20 °C

5.1: 28.3 g / Et₃N / tetrahydrofuran / 1 h / 20 - 30 °C

6.1: 89 percent / N-chlorosuccinimide; trimethyl phosphate / 6 h / 80 °C

With trimethyl phosphite; sodium chlorite; sodium tetrahydroborate; sodium dihydrogenphosphate; N-chloro-succinimide; oxalyl dichloride; boron trifluoride diethyl etherate; dihydrogen peroxide; triethylamine; N-ethyl-N,N-diisopropylamine; N,N-dimethyl-formamide; In tetrahydrofuran; methanol; dichloromethane; toluene;
DOI:10.1016/S0040-4020(00)01093-0