1-(Pyrrolidin-1-ylmethyl)benzotriazole

Base Information

• Chemical Name: 1-(Pyrrolidin-1-ylmethyl)benzotriazole
• CAS No.: 19213-23-1
• Molecular Formula: C11H14 N4
• Molecular Weight: 202.259
• Hs Code.: 2933990090
• European Community (EC) Number: 631-575-1
• DSSTox Substance ID: DTXSID10274876
• Nikkaji Number: J501.794G
• Wikidata: Q82004360
• Mol file: 19213-23-1.mol

Synonyms:19213-23-1;1-(pyrrolidin-1-ylmethyl)benzotriazole;1-(1-pyrrolidinylmethyl)-1H-1,2,3-benzotriazole;1H-Benzotriazole, 1-(1-pyrrolidinylmethyl)-;1-pyrrolidin-1-ylmethyl-1h-benzotriazole;1-(Pyrrolidin-1-ylmethyl)-1H-benzo[d][1,2,3]triazole;CBDivE_006652;starbld0038246;Oprea1_689163;BIDD:GT0057;1-(Pyrrolidin-1-ylmethyl)-1H-1,2,3-benzotriazole;SCHEMBL4340679;DTXSID10274876;AKOS002662866;1-[(1-Pyrrolidinyl)methyl]-1H-benzotriazole;1-[(Pyrrolidin-1-yl)methyl]-1H-benzotriazole;AE-848/34542017;SR-01000197712;J-012417;SR-01000197712-1;1-[(pyrrolidin-1-yl)methyl]-1H-1,2,3-benzotriazole

Chemical Property of 1-(Pyrrolidin-1-ylmethyl)benzotriazole

Chemical Property:

• Melting Point: 80-83 °C(lit.)
• Boiling Point: 351.1±25.0 °C(Predicted)
• PKA: 8.11±0.20(Predicted)
• PSA: 33.95000
• Density: 1.30±0.1 g/cm3(Predicted)
• LogP: 1.42250
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 202.121846464
• Heavy Atom Count: 15
• Complexity: 215

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCN(C1)CN2C3=CC=CC=C3N=N2

Technology Process of 1-(Pyrrolidin-1-ylmethyl)benzotriazole

There total 4 articles about 1-(Pyrrolidin-1-ylmethyl)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: 95.0%

pyrrolidine (123-75-1) + 1,2,3-Benzotriazole (95-14-7,27556-51-0) + formaldehyd (50-00-0,30525-89-4,61233-19-0) → 1-((pyrrolidin-1-yl)methyl)-1H-benzo[d][1,2,3]triazole (19213-23-1)

Guidance literature:

Reference yield: 27.0%

pyrrolidine (123-75-1) + 1-(chloromethyl)-1H-benzotriazole (54187-96-1) → 1-((pyrrolidin-1-yl)methyl)-1H-benzo[d][1,2,3]triazole (19213-23-1)

Guidance literature:

Ambient temperature;

Reference yield:

N-<(benzotriazol-2-yl)methyl>pyrrolidine (116088-16-5) → 1-((pyrrolidin-1-yl)methyl)-1H-benzo[d][1,2,3]triazole (19213-23-1)

Guidance literature:

In various solvent(s); at 22 ℃; Thermodynamic data; Equilibrium constant; Kinetics; influence of other solvents, temperatures, effect of substituents in the benzotriazole ring, effect of the nature of secondary amine on equilibrium isomerisation process, ΔG⁰, ΔG^<*>;

upstream raw materials:

pyrrolidine

1,2,3-Benzotriazole

formaldehyd

1-(chloromethyl)-1H-benzotriazole

Downstream raw materials:

trans-2-phenyl-3-<(pyrrolidin-1-yl)methyl>tetrahydrofuran

1,3-dibenzyl-1H-1,2,3-benzotriazol-3-ium bromide

ethyl 2-phenyl-3-(pyrrolidin-1-yl)propanoate

N-(3-phenylprop-2-ynyl)pyrrolidine