N-Methyl-1-(3,4-methylenedioxyphenyl)-2-butanamine

Base Information

• Chemical Name: N-Methyl-1-(3,4-methylenedioxyphenyl)-2-butanamine
• CAS No.: 135795-90-3
• Molecular Formula: C12H17NO2
• Molecular Weight: 207.272
• European Community (EC) Number: 802-949-3
• UNII: E8HMQ4F9JQ
• DSSTox Substance ID: DTXSID70894039
• Nikkaji Number: J360.170F
• Wikipedia: MBDB
• Wikidata: Q416405
• ChEMBL ID: CHEMBL268689
• Mol file: 135795-90-3.mol

Synonyms:MBDB;N-methyl-1-(1,3-benzodioxol-5-yl)-2-butanamine;N-methyl-1-(1,3-benzodioxol-5-yl)-2-butanamine, (R)-isomer;N-methyl-1-(1,3-benzodioxol-5-yl)-2-butanamine, (S)-isomer

Chemical Property of N-Methyl-1-(3,4-methylenedioxyphenyl)-2-butanamine

Chemical Property:

• Vapor Pressure: 0.007mmHg at 25°C
• Boiling Point: 271.14°C at 760 mmHg
• PKA: 10.46±0.20(Predicted)
• Flash Point: 111.574°C
• PSA: 30.49000
• Density: 1.077g/cm³
• LogP: 2.34670
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 207.125928785
• Heavy Atom Count: 15
• Complexity: 198

Purity/Quality:

99% ^*data from raw suppliers

N-METHYL-1-(1,3-BENZODIOXOL-5-YL)-2-BUTANAMINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(CC1=CC2=C(C=C1)OCO2)NC

Technology Process of N-Methyl-1-(3,4-methylenedioxyphenyl)-2-butanamine

There total 5 articles about N-Methyl-1-(3,4-methylenedioxyphenyl)-2-butanamine 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:

piperonal (120-57-0,30024-74-9) → MBDB (135795-90-3,103818-46-8)

Guidance literature:

Multi-step reaction with 5 steps

1: diethyl ether / 8 h / Heating

2: 91 percent / KHSO₄ / Heating

3: HCOOOH / acetone / 10 h / 40 °C

4: 15percent H₂SO₄ / methanol / 2 h / Heating

5: aluminium amalgam, 25percent aq. NaOH / H₂O; propan-2-ol / 2 h

With sodium hydroxide; potassium hydrogensulfate; Peroxyformic acid; aluminium amalgam; sulfuric acid; In methanol; diethyl ether; water; isopropyl alcohol; acetone;

DOI:10.1021/jm00160a035

Reference yield:

(E)-5-(but-1-en-1-yl)benzo[d][1,3]dioxole (16929-04-7) → MBDB (135795-90-3,103818-46-8)

Guidance literature:

Multi-step reaction with 3 steps

1: HCOOOH / acetone / 10 h / 40 °C

2: 15percent H₂SO₄ / methanol / 2 h / Heating

3: aluminium amalgam, 25percent aq. NaOH / H₂O; propan-2-ol / 2 h

With sodium hydroxide; Peroxyformic acid; aluminium amalgam; sulfuric acid; In methanol; water; isopropyl alcohol; acetone;

DOI:10.1021/jm00160a035

Reference yield:

1-(1,3-benzodioxol-5-yl)butan-1-ol (6890-31-9) → MBDB (135795-90-3,103818-46-8)

Guidance literature:

Multi-step reaction with 4 steps

1: 91 percent / KHSO₄ / Heating

2: HCOOOH / acetone / 10 h / 40 °C

3: 15percent H₂SO₄ / methanol / 2 h / Heating

4: aluminium amalgam, 25percent aq. NaOH / H₂O; propan-2-ol / 2 h

With sodium hydroxide; potassium hydrogensulfate; Peroxyformic acid; aluminium amalgam; sulfuric acid; In methanol; water; isopropyl alcohol; acetone;

DOI:10.1021/jm00160a035

upstream raw materials:

methylamine hydrochloride

1-(1,3-benzodioxol-5-yl)butan-2-one

piperonal

(E)-5-(but-1-en-1-yl)benzo[d][1,3]dioxole

Refernces