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49663-94-7

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  • High purity (1-Benzyl-2,3,4,6,7,8,9,10-octahydropyrimido(1,2-a)azepinium chloride DBU-B with high quality and best price cas:49663-94-7

    Cas No: 49663-94-7

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49663-94-7 Usage

General Description

Benzyl-DBU-Chloride is a chemical compound that is a derivative of chlorobenzyl and DBU (1,8-diazabicyclo[5.4.0]undec-7-ene). It is a strong base with three reactive functional groups - a benzyl group, a DBU moiety, and a chloride ion. BENZYL-DBU-CHLORIDE is commonly used in organic synthesis as a base catalyst, particularly in reactions involving the deprotonation of acidic protons and the formation of carbon-carbon or carbon-nitrogen bonds. Additionally, benzyl-DBU-chloride has been reported to be an effective initiator in the controlled/”living” radical polymerization of a variety of monomers, making it a versatile reagent in both small molecule and polymer chemistry.

Check Digit Verification of cas no

The CAS Registry Mumber 49663-94-7 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 4,9,6,6 and 3 respectively; the second part has 2 digits, 9 and 4 respectively.
Calculate Digit Verification of CAS Registry Number 49663-94:
(7*4)+(6*9)+(5*6)+(4*6)+(3*3)+(2*9)+(1*4)=167
167 % 10 = 7
So 49663-94-7 is a valid CAS Registry Number.
InChI:InChI=1/C16H23N2.ClH/c1-3-8-15(9-4-1)14-18-13-7-12-17-11-6-2-5-10-16(17)18;/h1,3-4,8-9H,2,5-7,10-14H2;1H/q+1;/p-1

49663-94-7SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 18, 2017

Revision Date: Aug 18, 2017

1.Identification

1.1 GHS Product identifier

Product name 1-benzyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium,chloride

1.2 Other means of identification

Product number -
Other names EINECS 256-419-6

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:49663-94-7 SDS

49663-94-7Downstream Products

49663-94-7Relevant articles and documents

Experimental and theoretical probing of the physicochemical properties of ionic liquids composed of [Bn-DBU]+ cation and various anions

Ghasemi Gildeh, Sara Fallah,Roohi, Hossein,Mehrdad, Morteza,Rad-Moghadam, Kurosh,Ghauri, Khatereh

, (2020)

The experimental approaches coupled with computational methods are powerful tools to understand the physicochemical properties of ionic liquids. The 1,8-diazobicyclo[5.4.0]undec-7-ene-8-benzylium ([Bn-DBU]+) cation is a N-substituted DBU cation that was joined with various anions for production of [Bn-DBU][Y1-8], (Y1-8 = CH3CO2 ?, PhSO2 ?, PhSO3 ?, HCO3 ?, HSO4 ?, CF3CO2 ?, BF4 ?, and SCN?) ionic liquids (ILs). In this study, at first, several aprotic ionic liquids composed of [Bn-DBU]+ cation and various anions were synthesized and characterized experimentally by the combined of 1HNMR and FTIR spectroscopies, and thermogravimetric analysis (TGA). Then, density functional theory (DFT) at M06–2X/6–311++G(d,p) level of theory was used for calculation of the molecular electrostatic potential (MESP), interaction energies, structural parameters, vibrational frequencies, topological properties, charge transfer (CT) values and non-covalent interaction index.

Experimental and DFT mechanistic insights into one-pot synthesis of 1: H -pyrazolo[1,2- b] phthalazine-5,10-diones under catalysis of DBU-based ionic liquids

Fallah-Ghasemi Gildeh, Sara,Mehrdad, Morteza,Roohi, Hossein,Ghauri, Khatereh,Fallah-Ghasemi Gildeh, Sahar,Rad-Moghadam, Kurosh

, p. 16594 - 16601 (2020/10/14)

Benzylation of DBU followed by anion exchange of the resulting salt with trifluoroacetate gave nearly quantitatively the ionic liquid [Bn-DBU][TFA]. It is shown here to be an efficient catalyst for the synthesis of 1H-pyrazolo[1,2-b]phthalazine-5,10-diones via the three-component reaction of phthalhydrazide, aromatic aldehydes, and active α-methylene nitriles. DFT calculations at the B3LYP/SVP level and the experimental results are in agreement with a three-step mechanism for this reaction. Based on the DFT calculations, the catalytic effect largely arises from the intrinsic ionic properties of the ionic liquid rather than its action as a simple base. These calculations also predict the existence of two close-in-energy activated complexes whose rate determining roles and energies depend on their interaction with the anionic component of the ionic liquid, as [Bn-DBU][TFA] has shown a higher catalytic activity than [Bn-DBU][OAc]. This mechanistic approach opens up new and promising insights into the rational design of ionic liquid catalysts for the synthesis of 1H-pyrazolo[1,2-b]phthalazine-5,10-diones. The synthetic method presented here has several prominent advantages.

PHOTOBASE GENERATOR

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Paragraph 0201-0204, (2017/01/31)

Provided are a photobase generator having higher sensitivity to light than do conventional photobase generators, and a photosensitive resin composition containing the photobase generator. The present invention is a photobase generator characterized in containing a salt represented by general formula (1). (In formula (1), R 1 -R 4 are mutually independent groups represented by general formula (2), C1-18 alkyl groups, or Ar, with at least one being a group represented by general formula (2); in formula (2), (D) is a divalent group bonded on at least one side to elemental boron, and Ar 1 is the same as the aforementioned Ar; and Q + is a monovalent onium cation.) €?€?€?€?€?€?€?€?-(D)-Ar 1 €?€?€?€?€?(2)

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