(1R,3S)-1-(1,3-Benzodioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester

Base Information

• Chemical Name: (1R,3S)-1-(1,3-Benzodioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester
• CAS No.: 629652-44-4
• Molecular Formula: C22H19ClN2O5
• Molecular Weight: 426.85000
• DSSTox Substance ID: DTXSID901106806
• Mol file: 629652-44-4.mol

Synonyms:629652-44-4;(1R,3S)-1-(1,3-Benzodioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester;Methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;SCHEMBL3482666;JUKHNCNDFOAFLT-HRAATJIYSA-N;DTXSID901106806;(1R, 3S) Open Ring Tadalafil Impurity;CS-0166247;EN300-7426405;Z3489603503;(1R,3S)-1-Benzo[1,3]dioxol-5-yl-2-(2-chloro-acetyl)-2,3,4,9-tetrahydro-1H-b-carboline-3-carboxylic acid methyl ester;(1R,3S)-methyl 1-(benzo[d][1,3]dioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate? (Tadalafil Impurity;629652-33-1;Methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;rac-methyl (1R,3S)-1-(1,3-dioxaindan-5-yl)-2-(2-chloroacetyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

Chemical Property of (1R,3S)-1-(1,3-Benzodioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester

Chemical Property:

• Melting Point: 208 °C(Solv: ethyl ether (60-29-7))
• Boiling Point: 627.5±55.0 °C(Predicted)
• PKA: 16.25±0.60(Predicted)
• PSA: 80.86000
• Density: 1.445±0.06 g/cm3(Predicted)
• LogP: 3.08900
• Storage Temp.: Room Temp
• Solubility.: DMSO, Methanol (Sparingly)
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 426.0982494
• Heavy Atom Count: 30
• Complexity: 678

Purity/Quality:

97% ^*data from raw suppliers

(1R,3S)-1-(1,3-Benzodioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylicAcidMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1CC2=C(C(N1C(=O)CCl)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25
• Isomeric SMILES: COC(=O)[C@@H]1CC2=C([C@H](N1C(=O)CCl)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25

Technology Process of (1R,3S)-1-(1,3-Benzodioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester

There total 7 articles about (1R,3S)-1-(1,3-Benzodioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester 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: 92.0%

→ (1R,3S)-1-benzo[1,3]dioxol-5-yl-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid methyl ester (629652-44-4)

Guidance literature:

With triethylamine; In dichloromethane; at -10 ℃;

Reference yield: 72.0%

chloroacetyl chloride (79-04-9) + (1R,3S)-1-(3,4-methylenedioxyphenyl)-1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid methyl ester (171596-44-4) → (1R,3S)-1-benzo[1,3]dioxol-5-yl-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid methyl ester (629652-44-4)

Guidance literature:

With sodium hydrogencarbonate; In chloroform; at 20 ℃;

DOI:10.1021/jm0300577

Reference yield:

(S)-tryptophan methyl ester hydrochloride (7524-52-9,26988-71-6,5619-09-0,14907-27-8,41222-70-2,67557-19-1,109492-62-8) → (1R,3S)-1-benzo[1,3]dioxol-5-yl-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid methyl ester (629652-44-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 27 percent / trifluoroacetic acid / CH₂Cl₂ / 24 h / 20 °C

2: 66 percent / triethylamine / CHCl₃ / -10 °C

With triethylamine; trifluoroacetic acid; In dichloromethane; chloroform; 1: Pictet-Spengler reaction;

DOI:10.1016/j.bmcl.2006.10.069

upstream raw materials:

chloroacetyl chloride

(1R,3S)-1-(3,4-methylenedioxyphenyl)-1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid methyl ester

piperonal

(S)-tryptophan methyl ester hydrochloride

Downstream raw materials:

(6R,12aS)-6-(benzo[d][1,3]dioxol-5-yl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione

(6R,12aS)-2,3,6,7,12,12a-hexahydro-2-methyl-6-(3,4-methylenedioxyphenyl)-pyrazino[2',1':6,1]pyrido[3,4-b]indole-1,4-dione

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