Anhalinine

Base Information

• Chemical Name: Anhalinine
• CAS No.: 642-30-8
• Molecular Formula: C12H17 N O3
• Molecular Weight: 223.27
• Hs Code.: 2933499090
• UNII: JZ4K38GMN6
• DSSTox Substance ID: DTXSID10982742
• Nikkaji Number: J12.292K
• Wikipedia: Anhalinine
• Wikidata: Q15410280
• ChEMBL ID: CHEMBL1186194
• Mol file: 642-30-8.mol

Synonyms:anhalinine

Chemical Property of Anhalinine

Chemical Property:

• Vapor Pressure: 2.69E-05mmHg at 25°C
• Melting Point: 60-61 °C
• Boiling Point: 357.6°C at 760 mmHg
• PKA: 8.51±0.20(Predicted)
• Flash Point: 143.9°C
• PSA: 89.35000
• Density: 1.092g/cm³
• LogP: -0.48740
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 223.12084340
• Heavy Atom Count: 16
• Complexity: 224

Purity/Quality:

95+% ^*data from raw suppliers

6,7,8-TRIMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C(=C2CNCCC2=C1)OC)OC

Technology Process of Anhalinine

There total 12 articles about Anhalinine 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: 86.0%

2-formyl-1,2,3,4-tetrahydro-6,7,8-trimethoxyisoquinoline (221128-88-7) → 6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline (642-30-8)

Guidance literature:

With sodium hydroxide; In ethanol; water; for 1.5h; Heating;

DOI:10.3987/com-98-8372

Reference yield:

[2-Phenylsulfanyl-eth-(Z)-ylidene]-(2,3,4-trimethoxy-benzyl)-amine → 6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline (642-30-8)

Guidance literature:

Multi-step reaction with 6 steps

1: NaBH₄ / methanol / 1 h / Ambient temperature

2: 98 percent / Ac₂O / 1 h / 70 °C

3: 97 percent / NaIO₄ / H₂O; methanol / 16 h / Ambient temperature

4: 99 percent / TFAA, BF₃*OEt₂ / benzene / 1 h / Ambient temperature

5: 76 percent / NaBH₄, NiCl₂*6H₂O / methanol; tetrahydrofuran / 0.5 h / Ambient temperature

6: 86 percent / 10 percent NaOH / H₂O; ethanol / 1.5 h / Heating

With sodium hydroxide; sodium tetrahydroborate; sodium periodate; boron trifluoride diethyl etherate; acetic anhydride; trifluoroacetic anhydride; nickel dichloride; In tetrahydrofuran; methanol; ethanol; water; benzene;

DOI:10.3987/com-98-8372

Reference yield:

N-(2,3,4-trimethoxybenzyl)-2-(phenylsulfanyl)ethylamine (221128-78-5) → 6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline (642-30-8)

Guidance literature:

Multi-step reaction with 5 steps

1: 98 percent / Ac₂O / 1 h / 70 °C

2: 97 percent / NaIO₄ / H₂O; methanol / 16 h / Ambient temperature

3: 99 percent / TFAA, BF₃*OEt₂ / benzene / 1 h / Ambient temperature

4: 76 percent / NaBH₄, NiCl₂*6H₂O / methanol; tetrahydrofuran / 0.5 h / Ambient temperature

5: 86 percent / 10 percent NaOH / H₂O; ethanol / 1.5 h / Heating

With sodium hydroxide; sodium tetrahydroborate; sodium periodate; boron trifluoride diethyl etherate; acetic anhydride; trifluoroacetic anhydride; nickel dichloride; In tetrahydrofuran; methanol; ethanol; water; benzene;

DOI:10.3987/com-98-8372

upstream raw materials:

formaldehyd

mescaline

6,7,8-trimethoxy-quinoline

2-formyl-1,2,3,4-tetrahydro-6,7,8-trimethoxyisoquinoline

Refernces