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

Base Information

• Chemical Name: 6-Bromo-1,2,3,4-tetrahydroisoquinoline
• CAS No.: 226942-29-6
• Molecular Formula: C9H10BrN
• Molecular Weight: 212.089
• Hs Code.: 2933499090
• European Community (EC) Number: 829-331-6
• ChEMBL ID: CHEMBL1770731
• DSSTox Substance ID: DTXSID40579124
• Nikkaji Number: J3.151.681A
• Wikidata: Q72512726
• Mol file: 226942-29-6.mol

Synonyms:6-Bromo-1,2,3,4-tetrahydroisoquinoline;226942-29-6;6-BROMO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE;MFCD07374370;CHEMBL1770731;Isoquinoline, 6-bromo-1,2,3,4-tetrahydro-;SCHEMBL505055;6-BROMO-1,2,3,4-TETRA HYDRO ISO QUINOLINE;DTXSID40579124;URDGCPQHZSDBRG-UHFFFAOYSA-N;BCP07129;BDBM50342652;AKOS013709659;CCG-357927;CS-W019599;FS-2827;PB30910;SY009647;3-AMINO-2-METHYL BENZOTRIFLUORIDE?;AM20050217;A25880;EN300-103627;W-206778;6-Bromo-1 pound not2 pound not3 pound not4-tetrahydroisoquinoline

Chemical Property of 6-Bromo-1,2,3,4-tetrahydroisoquinoline

Chemical Property:

• Vapor Pressure: 0.00326mmHg at 25°C
• Refractive Index: 1.58
• Boiling Point: 282.9 °C at 760 mmHg
• PKA: 9.26±0.20(Predicted)
• Flash Point: 124.9 °C
• PSA: 12.03000
• Density: 1.428 g/cm³
• LogP: 2.42360
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• 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:

99.0% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNCC2=C1C=C(C=C2)Br

Technology Process of 6-Bromo-1,2,3,4-tetrahydroisoquinoline

There total 5 articles about 6-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: 67.2%

6-bromo-isoquinoline (34784-05-9) → 6-bromo-1,2,3,4-tetrahydroisoquinoline (226942-29-6)

Guidance literature:

With sodium tetrahydroborate; acetic acid; at 10 - 35 ℃; for 1.5h;

Reference yield: 22.0%

1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoro-ethanone (252331-63-8) + 1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2,-trifluoro-ethanone (726136-49-8) → 6-bromo-1,2,3,4-tetrahydroisoquinoline (226942-29-6) + 8-bromo-1,2,3,4-tetrahydroisoquinoline (75416-51-2)

Guidance literature:

With water; sodium carbonate; In methanol; Heating / reflux;

Reference yield:

6-bromo-3,4-dihydroisoquinolin-1(2H)-one (147497-32-3) → 6-bromo-1,2,3,4-tetrahydroisoquinoline (226942-29-6)

Guidance literature:

With hydrogenchloride; BH₃; In tetrahydrofuran; methanol;

upstream raw materials:

1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoro-ethanone

1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2,-trifluoro-ethanone

6-bromo-3,4-dihydroisoquinolin-1(2H)-one

6-bromo-isoquinoline

Downstream raw materials:

tert-butyl 6-cyano-3,4-dihydroisoquinoline-2(1H)-carboxylate

Refernces

• 1、 Xie, Lijuan,Lu, Cong,Jing, Dong,Ou, Xinrui,Zheng, Ke. "Metal-Free Synthesis of Polycyclic Quinazolinones Enabled by a (NH4)2S2O8-Promoted Intramolecular Oxidative Cyclization". supporting information. p. 3649 - 3653. Retrieved 2019/06/04.
• 2、 -. "M-DIHYDROXYBENZENE DERIVATIVE CRYSTAL AND SALT, AND MANUFACTURING METHOD THEREOF". . . Retrieved 2019/09/30.