7-Bromo-1,2,3,4-tetrahydroisoquinoline

Base Information

• Chemical Name: 7-Bromo-1,2,3,4-tetrahydroisoquinoline
• CAS No.: 17680-55-6
• Molecular Formula: C9H10BrN
• Molecular Weight: 212.089
• Hs Code.: 2933499090
• European Community (EC) Number: 681-601-0
• DSSTox Substance ID: DTXSID80444089
• Nikkaji Number: J974.628E
• Wikidata: Q72512720
• Pharos Ligand ID: K6WA56QJ19F5
• ChEMBL ID: CHEMBL281864
• Mol file: 17680-55-6.mol

Synonyms:7-bromo-1,2,3,4-tetrahydroisoquinoline;17680-55-6;7-Bromo-1,2,3,4-tetrahydro-isoquinoline;Isoquinoline, 7-bromo-1,2,3,4-tetrahydro-;MFCD06739047;CHEMBL281864;7-Bromotetrahydroisoquinoline;SCHEMBL552932;DTXSID80444089;OYODEQFZAJVROF-UHFFFAOYSA-N;BBL104145;BDBM50072977;STL557960;AKOS009463146;AC-9596;CS-W015027;PB18756;DS-12518;PD129018;SY041934;AM20030171;FT-0648961;EN300-89079;J-519094;J-650190;7-Bromo-1,2,3,4-tetrahydroisoquinoline, AldrichCPR;Z1117899488

Chemical Property of 7-Bromo-1,2,3,4-tetrahydroisoquinoline

Chemical Property:

• Vapor Pressure: 0.003mmHg at 25°C
• Melting Point: 32-35 °C
• Refractive Index: 1.581
• Boiling Point: 282.908 °C at 760 mmHg
• PKA: 9.14±0.20(Predicted)
• Flash Point: 124.899 °C
• PSA: 12.03000
• Density: 1.428 g/cm³
• LogP: 2.42360
• Storage Temp.: 2-8°C(protect from light)
• Water Solubility.: Insoluble in water.
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 210.99966
• Heavy Atom Count: 11
• Complexity: 138

Purity/Quality:

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

7-Bromo-1,2,3,4-tetrahydroisoquinoline ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNCC2=C1C=CC(=C2)Br
• Uses: 7-Bromo-1,2,3,4-tetrahydroisoquinoline is used as a pharmaceutical intermediate.

Technology Process of 7-Bromo-1,2,3,4-tetrahydroisoquinoline

There total 18 articles about 7-Bromo-1,2,3,4-tetrahydroisoquinoline 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: 85.0%

1-(7-bromo-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethan-1-one (181514-35-2) → 7-bromo-1,2,3,4-tetrahydroisoquinoline (17680-55-6)

Guidance literature:

With water; sodium carbonate; In methanol; at 60 ℃; for 1h;

Reference yield: 54.0%

paraformaldehyde + N-[2-(4-bromophenyl)ethyl]-2,2,2-trifluoroacetamide (181514-21-6) → 7-bromo-1,2,3,4-tetrahydroisoquinoline (17680-55-6)

Guidance literature:

paraformaldehyde; N-[2-(4-bromophenyl)ethyl]-2,2,2-trifluoroacetamide; In sulfuric acid; acetic acid; at 20 ℃; for 17h;

With potassium carbonate; In ethanol; water; for 1h; Heating / reflux;

Reference yield:

benzyl 7-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate (625127-09-5) → 7-bromo-1,2,3,4-tetrahydroisoquinoline (17680-55-6)

Guidance literature:

With trifluoroacetic acid; In dimethyl sulfoxide; at 20 ℃;

upstream raw materials:

1,2,3,4-Tetrahydro-isoquinolin-7-ylamine

1-(7-bromo-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethan-1-one

2,5-dibromobenzoic acid

5-Bromo-2-carboxymethyl-benzoic acid

Downstream raw materials:

7-bromo-6-nitro-1,2,3,4-tetrahydroisoquinoline

7-bromo-2-phenyl-1,2,3,4-tetrahydroisoquinoline

Refernces

• 1、 -. "HETEROCYCLE COMPOUNDS AND METHODS OF USE THEREOF". Page/Page column 51. . Retrieved 2008/12/06.
• 2、 -. "CARBON-LINKED TETRAHYDRO-PYRAZOLO-PYRIDINE MODULATORS OF CATHEPSIN S". Page/Page column 116. . Retrieved 2008/12/08.