2-[Bis(3-methylbutyl)amino]-2-(hydroxymethyl)propane-1,3-diol

Base Information

• Chemical Name: 2-[Bis(3-methylbutyl)amino]-2-(hydroxymethyl)propane-1,3-diol
• CAS No.: 5247-21-2
• Molecular Formula: C14H31NO3
• Molecular Weight: 261.4008
• DSSTox Substance ID: DTXSID80365705
• Wikidata: Q82150594
• ChEMBL ID: CHEMBL1565126
• Mol file: 5247-21-2.mol

Synonyms:2-[bis(3-methylbutyl)amino]-2-(hydroxymethyl)propane-1,3-diol;5247-21-2;CBMicro_015312;MLS000711385;CHEMBL1565126;DTXSID80365705;HMS2657E17;STK440881;AKOS000629744;SMR000281152;BIM-0015301.P001;BRD-K55071461-001-08-5

Chemical Property of 2-[Bis(3-methylbutyl)amino]-2-(hydroxymethyl)propane-1,3-diol

Chemical Property:

• Vapor Pressure: 4.79E-08mmHg at 25°C
• Boiling Point: 399.6°Cat760mmHg
• Flash Point: 182.3°C
• Density: 1.004g/cm³
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 261.23039385
• Heavy Atom Count: 18
• Complexity: 183

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCN(CCC(C)C)C(CO)(CO)CO

Technology Process of 2-[Bis(3-methylbutyl)amino]-2-(hydroxymethyl)propane-1,3-diol

There total 3 articles about 2-[Bis(3-methylbutyl)amino]-2-(hydroxymethyl)propane-1,3-diol 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:

1-naphthylcyanoacetamide (91822-53-6) → 1-(Tricyanmethyl)-naphthalin (5247-21-2)

Guidance literature:

Multi-step reaction with 2 steps

1: POCl₃, NaCl / acetone / Heating

2: (i) NaOMe, (ii) /BRN= 969190/

With sodium chloride; trichlorophosphate; In acetone;

DOI:10.1021/jo01341a067

Reference yield:

2-(naphthalen-1-yl)malononitrile (5518-09-2) + cyanogen chloride (506-77-4) → 1-(Tricyanmethyl)-naphthalin (5247-21-2)

Guidance literature:

Multistep reaction; (i) NaOMe, (ii) /BRN= 969190/;

DOI:10.1021/jo01341a067

Reference yield:

→ 1-(Tricyanmethyl)-naphthalin (5247-21-2)

Guidance literature:

Naphth-1-yl--malodinitril, 1. Na-Methylat / sd. Bzl., 2. Chlorcyan;

upstream raw materials:

2-(naphthalen-1-yl)malononitrile

cyanogen chloride

1-naphthylcyanoacetamide