1-(4-Morpholinomethyl)-1H-benzotriazole

Base Information

• Chemical Name: 1-(4-Morpholinomethyl)-1H-benzotriazole
• CAS No.: 5472-71-9
• Molecular Formula: C11H14 N4 O
• Molecular Weight: 218.258
• Hs Code.: 2934999090
• European Community (EC) Number: 226-813-2
• NSC Number: 29448
• UNII: 91S3WP4AQU
• DSSTox Substance ID: DTXSID30203188
• Nikkaji Number: J210.553E
• Wikidata: Q83076536
• ChEMBL ID: CHEMBL1492579
• Mol file: 5472-71-9.mol

Synonyms:5472-71-9;4-(benzotriazol-1-ylmethyl)morpholine;1-(4-Morpholinomethyl)-1H-benzotriazole;NSC29448;1H-Benzotriazole, 1-(4-morpholinylmethyl)-;NSC-29448;91S3WP4AQU;(4-MORPHOLINYLMETHYL)BENZOTRIAZOLE;1-(4-Morpholinylmethyl)-1H-1,2,3-benzotriazole;EINECS 226-813-2;NSC 29448;1-(4-Morpholinylmethyl)-1H-benzotriazole;C11H14N4O;4-((1H-benzo[d][1,2,3]triazol-1-yl)methyl)morpholine;1-Morpholin-4-ylmethyl-1H-benzotriazole;UNII-91S3WP4AQU;Oprea1_470089;CBDivE_001770;SCHEMBL2491350;CHEMBL1492579;DTXSID30203188;NCI29448;BT-218;CCG-38004;NCGC00013363;STK926169;N-(benzotriazol-1-ylmethyl)morpholine;AKOS000271311;NCGC00013363-02;NCGC00096480-01;NCI60_002438;1-(morpholin-4-ylmethyl)-1H-benzotriazole;CS-0270448;1H-BENZOTRIAZOLE, 1-(MORPHOLINOMETHYL)-;4-(1H-1,2,3-benzotriazol-1-ylmethyl)morpholine;SR-01000394294;1-(4-Morpholinylmethyl)-1H-1,2,3-benzotriazole #;1-(Morpholin-4-ylmethyl)-1H-1,2,3-benzotriazole;SR-01000394294-1;1-((MORPHOLIN-4-YL)METHYL)-1H-BENZOTRIAZOLE;1-[(morpholin-4-yl)methyl]-1H-1,2,3-benzotriazole

Chemical Property of 1-(4-Morpholinomethyl)-1H-benzotriazole

Chemical Property:

• Vapor Pressure: 2.47E-14mmHg at 25°C
• Melting Point: 104-107 °C(lit.)
• Boiling Point: 381.8°Cat760mmHg
• PKA: 4.63±0.10(Predicted)
• Flash Point: 184.7°C
• PSA: 54.04000
• Density: 1.35g/cm³
• LogP: 0.72800
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 218.11676108
• Heavy Atom Count: 16
• Complexity: 232

Purity/Quality:

98%,99%, ^*data from raw suppliers

(4-Morpholinylmethyl)benzotriazole, mixture of Bt1 and Bt2 isomers 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1COCCN1CN2C3=CC=CC=C3N=N2

Technology Process of 1-(4-Morpholinomethyl)-1H-benzotriazole

There total 8 articles about 1-(4-Morpholinomethyl)-1H-benzotriazole 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: 80.0%

morpholine (110-91-8,99108-56-2) + Benzotriazol-1-ylmethyl-(4-methyl-pyridin-2-yl)-amine (111098-30-7) → 1-(4-morpholinomethyl)-1H-benzotriazole (5472-71-9)

Guidance literature:

at 100 ℃; for 0.5h;

Reference yield: 54.0%

morpholine (110-91-8,99108-56-2) + 1,2,3-Benzotriazole (95-14-7,27556-51-0) + formaldehyd (50-00-0,30525-89-4,61233-19-0) → 1-(4-morpholinomethyl)-1H-benzotriazole (5472-71-9)

Guidance literature:

In methanol; for 4h; Cooling with ice;

DOI:10.4067/S0717-97072010000300021

Reference yield:

1-Hydroxymethyl-1H-benzotriazole (28539-02-8) → 1-(4-morpholinomethyl)-1H-benzotriazole (5472-71-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 96 percent / ethanol / 5 h / Ambient temperature

2: 80 percent / 0.5 h / 100 °C

In ethanol;

upstream raw materials:

morpholine

1,2,3-Benzotriazole

formaldehyd

1-(chloromethyl)-1H-benzotriazole

Downstream raw materials:

Ethyl 3-morpholino-2-phenylpropionate

4-(2-methyl-2-nitropropyl)morpholine

4-(3-phenyl-prop-2-ynyl)-morpholine

1,3-diphenyl-3-morpholino-1-propyne

Refernces

• 1、 Katritzky, Alan R.,Idzik, Krzysztof R.,Abdel-Fattah, Ashraf A. A.,Soloducho, Jadwiga,Steel, Peter J.. "Aminoalkylations of esters, sulfones, sulfoxides, alkylated pyridines, and nitriles with in situ generated iminium ions". . p. 3377 - 3388. Retrieved 2008/02/10.
• 2、 Katritzky, Alan R.,Hughes, Craig V.,Rachwal, Stanislaw. "Benzotriazol-1-ylmethylammonium Salts Synthesis and Reactivity". . p. 1579 - 1588. Retrieved 2007/10/02.