Decahydroisoquinoline-3-carboxylic acid

Base Information

• Chemical Name: Decahydroisoquinoline-3-carboxylic acid
• CAS No.: 82717-30-4
• Molecular Formula: C₁₀H₁₇NO₂
• Molecular Weight: 183.25
• Hs Code.: 2933499090
• DSSTox Substance ID: DTXSID201002859
• Mol file: 82717-30-4.mol

Synonyms:82717-30-4;DECAHYDROISOQUINOLINE-3-CARBOXYLIC ACID;Decanhydroisoquinoline-3-carboxylic acid;DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID;Decahydro-3-isoquinolinecarboxylic acid;115238-58-9;1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;SCHEMBL2356294;DTXSID201002859;AKOS015961060;AB16775;FT-0665529;A934688;Decanhydroisoquinoline-3-carboxylic acid, AldrichCPR;(3S,4aS,8aS)-Decahydroisoquinoline-3-carboxylicacid;(3S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

Chemical Property of Decahydroisoquinoline-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 333.374°C at 760 mmHg
• PKA: 2.48±0.20(Predicted)
• Flash Point: 155.419°C
• PSA: 49.33000
• Density: 1.099g/cm³
• LogP: 1.56810
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 183.125928785
• Heavy Atom Count: 13
• Complexity: 205

Purity/Quality:

98% ^*data from raw suppliers

Decahydro-isoquinoline-3-carboxylicacid 96% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2CNC(CC2C1)C(=O)O

Technology Process of Decahydroisoquinoline-3-carboxylic acid

There total 2 articles about Decahydroisoquinoline-3-carboxylic acid 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:

(R,S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (67123-97-1) → (+/-)-(4ar,8ac)-decahydro-isoquinoline-3ξ-carboxylic acid (82717-30-4,115238-58-9,136465-84-4,147878-19-1,147878-20-4)

Guidance literature:

With Rh/Al₂O₃; ethanol; at 50 - 100 ℃; under 11032.6 Torr; Hydrogenation;

DOI:10.1021/ja01571a042

Reference yield:

(R,S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (67123-97-1) → decahydro-3-isoquinolinecarboxylic acid (82717-30-4)

Guidance literature:

With hydrogen; In ethanol;

Reference yield:

decahydro-3-isoquinolinecarboxylic acid (82717-30-4) + rhodium-on-charcoal + benzyl chloroformate (501-53-1,94274-21-2) + N-cyclohexyl-cyclohexanamine (101-83-7) → 2-(benzyloxycarbonyl)-decahydro-(4AS,8AS)-isoquinoline-3(S)-carboxylic acid (136465-85-5)

Guidance literature:

In sodium hydroxide; di-isopropyl ether; acetic acid;

upstream raw materials:

(R,S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Downstream raw materials:

(+/-)-(4ar,8ac)-decahydro-isoquinoline-3ξ-carboxylic acid ethyl ester

2-(benzyloxycarbonyl)-decahydro-(4AS,8AS)-isoquinoline-3(S)-carboxylic acid

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