Isoquino(2,1,8-lma)carbazol-5(1H)-one, 2,3,3a,4,11,12,12a,12b-octahydro-12-amino-10-hydroxy-, (3aR-(3a-alpha,12-alpha,12a-alpha,12b-alpha))-

Base Information

• Chemical Name: Isoquino(2,1,8-lma)carbazol-5(1H)-one, 2,3,3a,4,11,12,12a,12b-octahydro-12-amino-10-hydroxy-, (3aR-(3a-alpha,12-alpha,12a-alpha,12b-alpha))-
• CAS No.: 133812-04-1
• Molecular Formula: C18H20N2O2
• Molecular Weight: 296.3636
• DSSTox Substance ID: DTXSID70928282
• Nikkaji Number: J453.837D
• ChEMBL ID: CHEMBL1196398

Synonyms:BRN 4818768;RS-2078;RS 2078;133812-04-1;Isoquino(2,1,8-lma)carbazol-5(1H)-one, 2,3,3a,4,11,12,12a,12b-octahydro-12-amino-10-hydroxy-, (3aR-(3a-alpha,12-alpha,12a-alpha,12b-alpha))-;Isoquino(2,1,8-lma)carbazol-5(1H)-one, 12-amino-2,3,3a,4,11,12,12a,12b-octahydro-10-hydroxy-, (3aR-(3aalpha,12alpha,12aalpha,12balpha))-;CHEMBL1196398;DTXSID70928282;LS-85323;(4beta)-4-Carba-5beta-amino-9-hydroxy-20,21-dinoreburnamenine-14(15H)-one;12-Amino-10-hydroxy-2,3,3a,4,11,12,12a,12b-octahydroisoquinolino[2,1,8-lma]carbazol-5(1H)-one

Chemical Property of Isoquino(2,1,8-lma)carbazol-5(1H)-one, 2,3,3a,4,11,12,12a,12b-octahydro-12-amino-10-hydroxy-, (3aR-(3a-alpha,12-alpha,12a-alpha,12b-alpha))-

Chemical Property:

• Vapor Pressure: 1.97E-11mmHg at 25°C
• Boiling Point: 520°Cat760mmHg
• Flash Point: 268.3°C
• Density: 1.62g/cm³
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 296.152477885
• Heavy Atom Count: 22
• Complexity: 496

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2CC(=O)N3C4=C(C5=C3C2C(C1)C(C5)N)C(=CC=C4)O
• Isomeric SMILES: C1C[C@@H]2CC(=O)N3C4=C(C5=C3[C@@H]2[C@@H](C1)[C@@H](C5)N)C(=CC=C4)O

Technology Process of Isoquino(2,1,8-lma)carbazol-5(1H)-one, 2,3,3a,4,11,12,12a,12b-octahydro-12-amino-10-hydroxy-, (3aR-(3a-alpha,12-alpha,12a-alpha,12b-alpha))-

There total 12 articles about Isoquino(2,1,8-lma)carbazol-5(1H)-one, 2,3,3a,4,11,12,12a,12b-octahydro-12-amino-10-hydroxy-, (3aR-(3a-alpha,12-alpha,12a-alpha,12b-alpha))- 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:

2-(cyclohex-2-en-1-yl)acetyl chloride (3514-86-1) → (3aR,12R,12aR,12bS)-12-amino-2,3,3a,4,11,12,12a,12b-octahydro-10-hydroxyisoquino[2,1,8-lma]carbazol-5(1H)-one (133812-04-1)

Guidance literature:

Multi-step reaction with 10 steps

1: 1.) NaH / 1.) DMF, RT, 30 min, 2.) DMF, 0.5 h

2: 2.) 15percent ethanol. HCl / 1.) mesitylene, reflux, 12 h, 2.) mesitylene, reflux, 0.5 h

3: tetrakis(triphenylphosphine)palladium⁽⁰⁾, Ph₃P, 2-ethylhexanoic acid / ethyl acetate; CHCl₃ / 8 h / Ambient temperature

4: ethyl chloroformate, Et₃N / acetone / 0.5 h

5: NaN₃ / acetone; H₂O / 0.5 h

6: xylene / 0.5 h / Heating

7: xylene / 1 h / Heating

8: 100 percent / H₂, HCl / 10percent Pd/C / ethanol

9: 25.6 percent / diethyl cyanophosphate (DEPC), Et₃N / dimethylformamide / 2 h

10: 6 N aq. HCl / dioxane / 7 h / Heating

With hydrogenchloride; tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium azide; 2-Ethylhexanoic acid; diethyl cyanophosphonate; hydrogen; chloroformic acid ethyl ester; sodium hydride; triethylamine; triphenylphosphine; palladium on activated charcoal; In 1,4-dioxane; ethanol; chloroform; water; ethyl acetate; N,N-dimethyl-formamide; acetone; xylene;

DOI:10.1021/jm00083a004

Reference yield:

(E)-methyl 3-(4-(benzyloxy)-1H-indol-3-yl)acrylate → (3aR,12R,12aR,12bS)-12-amino-2,3,3a,4,11,12,12a,12b-octahydro-10-hydroxyisoquino[2,1,8-lma]carbazol-5(1H)-one (133812-04-1)

Guidance literature:

Multi-step reaction with 11 steps

1: toluene / 20 h / Heating

2: 1.) NaH / 1.) DMF, RT, 30 min, 2.) DMF, 0.5 h

3: 2.) 15percent ethanol. HCl / 1.) mesitylene, reflux, 12 h, 2.) mesitylene, reflux, 0.5 h

4: tetrakis(triphenylphosphine)palladium⁽⁰⁾, Ph₃P, 2-ethylhexanoic acid / ethyl acetate; CHCl₃ / 8 h / Ambient temperature

5: ethyl chloroformate, Et₃N / acetone / 0.5 h

6: NaN₃ / acetone; H₂O / 0.5 h

7: xylene / 0.5 h / Heating

8: xylene / 1 h / Heating

9: 100 percent / H₂, HCl / 10percent Pd/C / ethanol

10: 25.6 percent / diethyl cyanophosphate (DEPC), Et₃N / dimethylformamide / 2 h

11: 6 N aq. HCl / dioxane / 7 h / Heating

With hydrogenchloride; tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium azide; 2-Ethylhexanoic acid; diethyl cyanophosphonate; hydrogen; chloroformic acid ethyl ester; sodium hydride; triethylamine; triphenylphosphine; palladium on activated charcoal; In 1,4-dioxane; ethanol; chloroform; water; ethyl acetate; N,N-dimethyl-formamide; acetone; toluene; xylene;

DOI:10.1021/jm00083a004

Reference yield:

(E)-3-(4-Benzyloxy-1H-indol-3-yl)-acrylic acid allyl ester → (3aR,12R,12aR,12bS)-12-amino-2,3,3a,4,11,12,12a,12b-octahydro-10-hydroxyisoquino[2,1,8-lma]carbazol-5(1H)-one (133812-04-1)

Guidance literature:

Multi-step reaction with 10 steps

1: 1.) NaH / 1.) DMF, RT, 30 min, 2.) DMF, 0.5 h

2: 2.) 15percent ethanol. HCl / 1.) mesitylene, reflux, 12 h, 2.) mesitylene, reflux, 0.5 h

3: tetrakis(triphenylphosphine)palladium⁽⁰⁾, Ph₃P, 2-ethylhexanoic acid / ethyl acetate; CHCl₃ / 8 h / Ambient temperature

4: ethyl chloroformate, Et₃N / acetone / 0.5 h

5: NaN₃ / acetone; H₂O / 0.5 h

6: xylene / 0.5 h / Heating

7: xylene / 1 h / Heating

8: 100 percent / H₂, HCl / 10percent Pd/C / ethanol

9: 25.6 percent / diethyl cyanophosphate (DEPC), Et₃N / dimethylformamide / 2 h

10: 6 N aq. HCl / dioxane / 7 h / Heating

With hydrogenchloride; tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium azide; 2-Ethylhexanoic acid; diethyl cyanophosphonate; hydrogen; chloroformic acid ethyl ester; sodium hydride; triethylamine; triphenylphosphine; palladium on activated charcoal; In 1,4-dioxane; ethanol; chloroform; water; ethyl acetate; N,N-dimethyl-formamide; acetone; xylene;

DOI:10.1021/jm00083a004

upstream raw materials:

tert-butyl (2S)-2-<<<(3aR,12R,12aR,12bS)-1,2,3,3a,4,5,11,12,12a,12b-decahydro-10-hydroxy-5-oxoisoquino<2,1,8-lma>carbazol-12-yl>amino>carbonyl>pyrrolidine-1-carboxylate

2-(cyclohex-2-en-1-yl)acetyl chloride

(3aS,11S,11aS,11bR)-9-Benzyloxy-5-oxo-1,2,3,3a,4,5,10,11,11a,11b-decahydro-5a-aza-benzo[cd]fluoranthene-11-carboxylic acid

((3aS,11S,11aS,11bR)-9-Benzyloxy-5-oxo-1,2,3,3a,4,5,10,11,11a,11b-decahydro-5a-aza-benzo[cd]fluoranthen-11-yl)-carbamic acid benzyl ester

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