1,2,3,4-Tetrahydroisoquinoline-3-carboxamide

Base Information

• Chemical Name: 1,2,3,4-Tetrahydroisoquinoline-3-carboxamide
• CAS No.: 112794-29-3
• Molecular Formula: C10H12N2O
• Molecular Weight: 176.21
• Hs Code.: 2933499090
• European Community (EC) Number: 874-487-0
• ChEMBL ID: CHEMBL60724
• Nikkaji Number: J1.120.264K
• Mol file: 112794-29-3.mol

Synonyms:1,2,3,4-tetrahydroisoquinoline-3-carboxamide;112794-29-3;1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid amide;CHEMBL60724;1,2,3,4-tetrahydro-3-isoquinolinecarboxamide;SCHEMBL1509610;JFMNKDRNEZZRBW-UHFFFAOYSA-N;HMS1701I21;BDBM50023452;MFCD06655410;tetrahydro-3-isoquinoline carboxamide;AKOS000204935;AKOS016345408;SB30766;SB32949;SB33792;NCGC00342250-01;AC-27709;AS-47305;FT-0658259;FT-0690412;EN300-34353;F13196;AB01218091-03;A802652;F9995-2573

Chemical Property of 1,2,3,4-Tetrahydroisoquinoline-3-carboxamide

Chemical Property:

• Vapor Pressure: 4.95E-07mmHg at 25°C
• Melting Point: 162-163 °C
• Boiling Point: 413 °C at 760 mmHg
• PKA: 15.58±0.20(Predicted)
• Flash Point: 203.6 °C
• PSA: 55.12000
• Density: 1.169g/cm³
• LogP: 1.21530
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 176.094963011
• Heavy Atom Count: 13
• Complexity: 205

Purity/Quality:

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

1,2,3,4-Tetrahydroisoquinoline-3-carboxamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(NCC2=CC=CC=C21)C(=O)N
• Uses: 1,2,3,4-Tetrahydroisoquinoline-3-carboxamide is used as a reactant for the synthesis of 1,?2-?cyclohexanedicarboxamides, a cathepsin inhibitors.

Technology Process of 1,2,3,4-Tetrahydroisoquinoline-3-carboxamide

There total 3 articles about 1,2,3,4-Tetrahydroisoquinoline-3-carboxamide 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: 99.0%

1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid,methyl ester hydrochloride (57060-88-5) → 3-(aminocarbonyl)-1,2,3,4-tetrahydroisoquinoline (112794-29-3)

Guidance literature:

With ammonium hydroxide; for 16h; Ambient temperature;

DOI:10.1021/jm00399a024

Reference yield: 82.0%

1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (57060-86-3,79799-05-6) → 3-(aminocarbonyl)-1,2,3,4-tetrahydroisoquinoline (112794-29-3)

Guidance literature:

With ammonia; In methanol; at 20 ℃; for 336h;

DOI:10.1021/jo034417+

Reference yield:

1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid ; hydrochloride (41994-51-8) → 3-(aminocarbonyl)-1,2,3,4-tetrahydroisoquinoline (112794-29-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 10.7 g / HCl / 72 h / Heating

2: 99 percent / H₄NOH / 16 h / Ambient temperature

With hydrogenchloride; ammonium hydroxide;

DOI:10.1021/jm00399a024

upstream raw materials:

1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid,methyl ester hydrochloride

1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid ; hydrochloride

Downstream raw materials:

2-{[5-(4-methylphenyl)isoxazol-4-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

3-aminomethyl-1,2,3,4-tetrahydroisoquinoline

Refernces

• 1、 Grunewald, Gary L.,Sall, Daniel J.,Monn, James A.. "Synthesis and Evaluation of 3-Substituted Analogues of 1,2,3,4-Tetrahydroisoquinoline as Inhibitors of Phenylethanolamine N-Methyltransferase". . p. 824 - 830. Retrieved 2007/10/02.