4-Isoquinolinecarbonitrile, 5,6,7,8-tetrahydro-3-amino-

Base Information

• Chemical Name: 4-Isoquinolinecarbonitrile, 5,6,7,8-tetrahydro-3-amino-
• CAS No.: 53661-19-1
• Molecular Formula: C10H11N3
• Molecular Weight: 173.2144
• NSC Number: 252082
• DSSTox Substance ID: DTXSID00201898
• Wikidata: Q83075129
• Mol file: 53661-19-1.mol

Synonyms:53661-19-1;3-amino-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile;3-AMINO-5,6,7,8-TETRAHYDRO-4-ISOQUINOLINECARBONITRILE;4-Isoquinolinecarbonitrile, 5,6,7,8-tetrahydro-3-amino-;BRN 0394980;5,6,7,8-Tetrahydro-3-amino-4-isoquinolinecarbonitrile;5-22-13-00661 (Beilstein Handbook Reference);NSC252082;Cambridge id 5511114;Oprea1_066699;SCHEMBL6250815;KBLVALNQDHHHHA-UHFFFAOYSA-;DTXSID00201898;HMS1581D10;NSC 252082;NSC-252082;LS-85378;EN300-726413;3-amino-4-cyano-5,6,7,8-tetrahydroisoquinoline;3-AMINO-5,7,8-TETRAHYDRO-4-ISOQUINOLINECARBONITRILE

Chemical Property of 4-Isoquinolinecarbonitrile, 5,6,7,8-tetrahydro-3-amino-

Chemical Property:

• Vapor Pressure: 2.46E-05mmHg at 25°C
• Boiling Point: 358.9°C at 760 mmHg
• Flash Point: 170.9°C
• Density: 1.21g/cm³
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 173.095297364
• Heavy Atom Count: 13
• Complexity: 230

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2=C(C(=NC=C2C1)N)C#N

Technology Process of 4-Isoquinolinecarbonitrile, 5,6,7,8-tetrahydro-3-amino-

There total 3 articles about 4-Isoquinolinecarbonitrile, 5,6,7,8-tetrahydro-3-amino- 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: 65.0%

1-Dicyanomethylene-2-N,N-dimethylaminomethylenecyclohexane (88745-29-3) → 3-Amino-4-cyano-5,6,7,8-tetrahydroisoquinoline (53661-19-1)

Guidance literature:

With ammonia; In ethanol; at 130 ℃; for 1h;

DOI:10.1007/BF00506895

Reference yield:

2-(cyclohexylidene)malononitrile (4354-73-8) → 3-Amino-4-cyano-5,6,7,8-tetrahydroisoquinoline (53661-19-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 75 percent / AlCl₃ / benzene / 0.5 h / Heating

2: 65 percent / ammonia / ethanol / 1 h / 130 °C

With aluminium trichloride; ammonia; In ethanol; benzene;

DOI:10.1007/BF00506895

Reference yield:

→ 3-Amino-4-cyano-5,6,7,8-tetrahydroisoquinoline (53661-19-1)

Guidance literature:

Cyclohexylidenmalonnitril, Orthoameisensaeure-ethylester, NH3;

DOI:10.1021/jm00258a008

upstream raw materials:

1-Dicyanomethylene-2-N,N-dimethylaminomethylenecyclohexane

2-(cyclohexylidene)malononitrile

Downstream raw materials:

3-Amino-4-carbethoxy-5,6-dihydro-7H-2-pyrindine

5,6,7,8-tetrahydroisoquinolin-3-amine

3-amino-4-carbamido-6,7,8,9-tetrahydroisoquinoline

3-Amino-4-carboxy-5,6,7,8-tetrahydroisochinoline

Refernces