Ambalonine

Base Information

• Chemical Name: Ambalonine
• CAS No.: 519-04-0
• Molecular Formula: C12H15 N O3
• Molecular Weight: 221.256
• European Community (EC) Number: 208-260-9
• UNII: E29105F32F
• DSSTox Substance ID: DTXSID50966223
• Nikkaji Number: J182.277B
• Wikidata: Q104251820
• Mol file: 519-04-0.mol

Synonyms:Anhalonine;519-04-0;E29105F32F;Ambalonine;Anhalonin;UNII-E29105F32F;EINECS 208-260-9;ANHALONINE [MI];SCHEMBL3124386;DTXSID50966223;1,3-Dioxolo(4,5-h)isoquinoline, 6,7,8,9-tetrahydro-4-methoxy-9-methyl-, (S)-;YEGBVDVRKMCCON-ZETCQYMHSA-N;AKOS000277524;NS00043086;(9S)-4-Methoxy-9-methyl-6,7,8,9-tetrahydro[1,3]dioxolo[4,5-h]isoquinoline;1,3-DIOXOLO(4,5-H)ISOQUINOLINE, 6,7,8,9-TETRAHYDRO-4-METHOXY-9-METHYL-, (9S)-

Chemical Property of Ambalonine

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 86°
• Boiling Point: 328.5°Cat760mmHg
• PKA: 8.58±0.40(Predicted)
• Flash Point: 131.4°C
• Density: 1.18g/cm³
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 221.10519334
• Heavy Atom Count: 16
• Complexity: 261

Purity/Quality:

99% ^*data from raw suppliers

ANHALONINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1C2=C3C(=C(C=C2CCN1)OC)OCO3
• Isomeric SMILES: C[C@H]1C2=C3C(=C(C=C2CCN1)OC)OCO3

Technology Process of Ambalonine

There total 4 articles about Ambalonine 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:

4-methoxy-9-methyl-6,9-dihydro-7H-[1,3]dioxolo[4,5-h]isoquinoline-8-carboxylic acid ethyl ester (35646-04-9) → (S)-4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline (519-04-0)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. NaOH / ethanol

With sodium hydroxide; In ethanol;

DOI:10.1021/ja00752a041

Reference yield:

7,8-dihydroxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid ethyl ester (35646-03-8) → (S)-4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline (519-04-0)

Guidance literature:

Multi-step reaction with 3 steps

1: K₂CO₃, CuO / dimethylformamide

2: aq. NaOH / ethanol

With sodium hydroxide; potassium carbonate; copper(II) oxide; In ethanol; N,N-dimethyl-formamide;

DOI:10.1021/ja00752a041

Reference yield:

6,7,8,9-tetrahydro-4-methoxy-9-methyl-1,3-dioxolo[4,5-h]isoquinoline (62167-92-4) → (S)-4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline (519-04-0)

Guidance literature:

Multistep reaction;

DOI:10.1021/ja00752a041

upstream raw materials:

6,7,8,9-tetrahydro-4-methoxy-9-methyl-1,3-dioxolo[4,5-h]isoquinoline

4-methoxy-9-methyl-6,9-dihydro-7H-[1,3]dioxolo[4,5-h]isoquinoline-8-carboxylic acid ethyl ester

7,8-dihydroxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid ethyl ester

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