(5S,7S)-7-[[4-(2,6-Dichlorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

Base Information

Chemical Name:(5S,7S)-7-[[4-(2,6-Dichlorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CAS No.:371980-98-2
Molecular Formula:C₂₄H₂₉Cl₂NO
Molecular Weight:418.406
Hs Code.:
DSSTox Substance ID:DTXSID301027159
Nikkaji Number:J3.608.186D
Wikipedia:SB-612,111
Wikidata:Q7388915
Pharos Ligand ID:LL2XMMXDRQUH
ChEMBL ID:CHEMBL559569
Mol file:371980-98-2.mol

Synonyms:cis-1-methyl-7-((4-(2,6-dichlorophenyl)piperidin-1-yl)methyl)-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol;SB-612111

Suppliers and Price of (5S,7S)-7-[[4-(2,6-Dichlorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

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

Tocris
SB-612111 hydrochloride ≥97%(HPLC)
50
$ 1122.00

Tocris
SB-612111 hydrochloride ≥97%(HPLC)
10
$ 267.00

Sigma-Aldrich
SB-612111 hydrochloride ≥98% (HPLC)
5mg
$ 139.00

Sigma-Aldrich
SB-612111 hydrochloride ≥98% (HPLC)
25mg
$ 557.00

ChemScene
SB-612111
5mg
$ 380.00

ChemScene
SB-612111
10mg
$ 660.00

American Custom Chemicals Corporation
SB-612111 HYDROCHLORIDE 95.00%
10MG
$ 1963.50

American Custom Chemicals Corporation
SB-612111 HYDROCHLORIDE 95.00%
1MG
$ 750.75

Total 11 raw suppliers

Chemical Property of (5S,7S)-7-[[4-(2,6-Dichlorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

Chemical Property:

PSA：23.47000
Density:1.207
LogP:6.90720
Storage Temp.:Store at -20°C
Solubility.:DMSO: soluble15mg/mL, clear
XLogP3:6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:417.1626199
Heavy Atom Count:28
Complexity:485

Purity/Quality:

98%,99%, ^*data from raw suppliers

SB-612111 hydrochloride ≥97%(HPLC) ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1=C2CCC(CC(C2=CC=C1)O)CN3CCC(CC3)C4=C(C=CC=C4Cl)Cl
Isomeric SMILES:CC1=C2CC[C@@H](C[C@@H](C2=CC=C1)O)CN3CCC(CC3)C4=C(C=CC=C4Cl)Cl
Uses A selective nociceptin/orphanin FQ receptor antagonist, 7-[[4-(2,6-Dichlorophenyl)-1-piperidinyl]methyl]-6,7,8,9-tetrahydro-1-methyl-5H-benzocyclohepten-5-olhydrochloride can act as a potentially useful adjunct to chronic pain therapy with opioids and can be used to treat conditions in which thermal hyperalgesia is a significant component of the pain response. A selective nociceptin/orphanin FQ receptor antagonist. A potentially useful adjunct to chronic pain therapy with opioids and can be used to treat conditions in which thermal hyperalgesia is a significant component of the pain response.

Technology Process of (5S,7S)-7-[[4-(2,6-Dichlorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

There total 23 articles about (5S,7S)-7-[[4-(2,6-Dichlorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol 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: 14.0%

: 371981-28-1
7-[4-(2,6-dichlorophenyl)piperidine-1-carbonyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one

: 371980-95-9,371980-98-2
(±)-cis-7-{[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

Guidance literature:: With aluminum (III) chloride; lithium aluminium tetrahydride; In diethyl ether; at 20 ℃; for 4h; Inert atmosphere; Cooling with ice;
DOI:10.1055/s-0036-1588379

Reference yield: 5.0%

: 82211-90-3
4-(2,6-dichlorophenyl)piperidine

: (±)-6-methyl-12-oxatricyclo[8.2.1.02,7]trideca-2,4,6-trien-11-ol

: 371980-95-9,371980-98-2
(±)-cis-7-{[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

: (±)-cis-7-(hydroxymethyl)-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

Guidance literature:: 4-(2,6-dichlorophenyl)piperidine; (±)-6-methyl-12-oxatricyclo[8.2.1.02,7]trideca-2,4,6-trien-11-ol; In methanol; at 50 ℃; for 2h;

With sodium tetrahydroborate; at 0 - 20 ℃; for 16h; Concentration; Reagent/catalyst; Solvent; Time; Temperature;
DOI:10.1055/s-0036-1588379

Reference yield:

: 3,3-bis(ethoxycarbonyl)-5-(2-methylphenyl)pentanoic acid

: 371980-95-9,371980-98-2
(±)-cis-7-{[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

Guidance literature:: Multi-step reaction with 6 steps

1: oxalyl dichloride / dichloromethane / 3 h / 20 °C / Inert atmosphere

2: aluminum (III) chloride / dichloromethane / 20 °C / Inert atmosphere

3: hydrogenchloride / water; 1,4-dioxane / Reflux

4: oxalyl dichloride / dichloromethane / 20 °C / Inert atmosphere; Cooling with ice; Reflux

5: N-ethyl-N,N-diisopropylamine / dichloromethane / 20 °C / Cooling with ice; Inert atmosphere

6: aluminum (III) chloride; lithium aluminium tetrahydride / diethyl ether / 4 h / 20 °C / Inert atmosphere; Cooling with ice

With hydrogenchloride; aluminum (III) chloride; lithium aluminium tetrahydride; oxalyl dichloride; N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; diethyl ether; dichloromethane; water; 2: |Friedel-Crafts Acylation;
DOI:10.1055/s-0036-1588379