1-(1-Benzothiophen-3-Yl)methanamine

Base Information

• Chemical Name: 1-(1-Benzothiophen-3-Yl)methanamine
• CAS No.: 40615-04-1
• Molecular Formula: C9H9 N S
• Molecular Weight: 163.243
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10380007
• Wikidata: Q27461894
• Pharos Ligand ID: MCUBCZ2NNFU6
• ChEMBL ID: CHEMBL1922273
• Mol file: 40615-04-1.mol

Synonyms:40615-04-1;1-benzothiophen-3-ylmethanamine;3-(Aminomethyl)benzo[b]thiophene;benzo[b]thiophen-3-ylmethanamine;Benzo[b]thiophen-3-ylmethylamine;1-(1-Benzothiophen-3-Yl)methanamine;3-Aminomethyl benzo[b]thiophene;Benzo[b]thiophene-3-methanamine;CHEMBL1922273;(1-benzothiophen-3-yl)methanamine;MFCD00176440;3-Aminomethylbenzo[b]thiophene;CDS1_000991;Maybridge1_005743;benzothiophen-3-ylmethylamine;Oprea1_646294;1-benzothien-3-ylmethylamine;DivK1c_002031;SCHEMBL655428;DTXSID10380007;WHTPXNOFEHTZAD-UHFFFAOYSA-N;AC2201;BDBM50358752;AKOS009158035;SDCCGMLS-0065965.P001;CS-11632;SY027010;benzo[b]thiophen-3-ylmethylamine, AldrichCPR;CS-0156019;FT-0639656;EN300-53868;A20422;Q27461894;K9S

Chemical Property of 1-(1-Benzothiophen-3-Yl)methanamine

Chemical Property:

• Vapor Pressure: 0.001mmHg at 25°C
• Boiling Point: 303.9°Cat760mmHg
• PKA: 9.57±0.29(Predicted)
• Flash Point: 137.6°C
• PSA: 54.26000
• Density: 1.227g/cm³
• LogP: 3.06030
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 163.04557046
• Heavy Atom Count: 11
• Complexity: 138

Purity/Quality:

97% ^*data from raw suppliers

3-(Aminomethyl)benzo[b]thiophene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=CS2)CN

Technology Process of 1-(1-Benzothiophen-3-Yl)methanamine

There total 5 articles about 1-(1-Benzothiophen-3-Yl)methanamine 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:

3-benzothiophenecarboxamide (858117-17-6) → 3-benzothiophenemethanamine (40615-04-1)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; for 4h; Cooling with ice; Reflux;

Reference yield:

benzo[b]thiophene-3-carbaldehyde oxime (100246-03-5) → 3-benzothiophenemethanamine (40615-04-1)

Guidance literature:

With titanium(III) chloride; ammonium acetate; sodium cyanoborohydride; In methanol; at 0 ℃; for 0.166667h;

DOI:10.1016/j.bmc.2007.05.072

Reference yield:

benzo[b]thiophene-3-carboxylic acid (5381-25-9) → 3-benzothiophenemethanamine (40615-04-1)

Guidance literature:

Multi-step reaction with 3 steps

1: thionyl chloride / toluene; N,N-dimethyl-formamide / 2 h / Reflux

2: ammonium hydroxide / dichloromethane / 20 °C / Cooling with ice

3: lithium aluminium tetrahydride / tetrahydrofuran / 4 h / Cooling with ice; Reflux

With ammonium hydroxide; lithium aluminium tetrahydride; thionyl chloride; In tetrahydrofuran; dichloromethane; N,N-dimethyl-formamide; toluene;

upstream raw materials:

benzo[b]thiophene-3-carbaldehyde oxime

benzo[b]thiophene-3-carboxylic acid

benzothiophene-3-carbonyl chloride

3-benzothiophenecarboxamide

Downstream raw materials:

C₂₀H₁₅F₃N₄O₂S₂

C₂₁H₁₆F₃N₃O₂S₂

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