3-(1-Pyrrolidylmethyl)benzoic Acid Hydrochloride

Base Information

• Chemical Name: 3-(1-Pyrrolidylmethyl)benzoic Acid Hydrochloride
• CAS No.: 887922-93-2
• Molecular Formula: C12H15 N O2 . Cl H
• Molecular Weight: 241.718
• Hs Code.: 2933990090
• European Community (EC) Number: 866-962-6
• DSSTox Substance ID: DTXSID50594626
• Mol file: 887922-93-2.mol

Synonyms:887922-93-2;3-(1-Pyrrolidylmethyl)benzoic Acid Hydrochloride;3-(pyrrolidin-1-ylmethyl)benzoic acid hydrochloride;3-(PYRROLIDIN-1-YLMETHYL)BENZOIC ACID HCl;3-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride;MFCD08690301;3-(Pyrrolidin-1-ylmethyl)benzoic acid, HCl;3-pyrrolidin-1-ylmethyl-benzoic acid hydrochloride;3-[(pyrrolidin-1-yl)methyl]benzoic acid hydrochloride;3-(1-Pyrrolidylmethyl)benzoicAcidHydrochloride;SCHEMBL1371448;AMY9005;DTXSID50594626;BORITTZEFSYNFT-UHFFFAOYSA-N;BCP34543;ZB1784;AKOS015904455;AC-7378;DS-16893;SY005947;CS-0155278;H11835;EN300-7356311;3-pyrrolidin-1-ylmethyl-benzoic acid hydochloride;A861451;1-Methyl-1H-benzimidazole-5-carboxylic acid ethyl ester;3-(PYRROLIDIN-1-YLMETHYL)BENZOICACIDHYDROCHLORIDE;3-(pyrrolidin-1-ylmethyl)benzoic acid hydrochloride, AldrichCPR;3-[(Pyrrolidin-1-yl)methyl]benzoic acid--hydrogen chloride (1/1)

Chemical Property of 3-(1-Pyrrolidylmethyl)benzoic Acid Hydrochloride

Chemical Property:

• Vapor Pressure: 2.35E-06mmHg at 25°C
• Melting Point: 168 °C
• Boiling Point: 377°C at 760 mmHg
• Flash Point: 181.8°C
• PSA: 40.54000
• LogP: 2.72050
• Storage Temp.: Inert atmosphere,Room Temperature
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 241.0869564
• Heavy Atom Count: 16
• Complexity: 224

Purity/Quality:

97% ^*data from raw suppliers

3-(Pyrrolidin-1-ylmethyl)benzoicacidhydrochloride 95+% ^*data from reagent suppliers

Safty Information:

• Statements: 41
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCN(C1)CC2=CC(=CC=C2)C(=O)O.Cl

Technology Process of 3-(1-Pyrrolidylmethyl)benzoic Acid Hydrochloride

There total 1 articles about 3-(1-Pyrrolidylmethyl)benzoic Acid Hydrochloride 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: 100.0%

methyl 3-[(pyrrolidin-1-yl)methyl]-benzoate (321198-22-5) → 3-(pyrrolidin-1-ium-1-ylmethyl)benzoic acid chloride (887922-93-2)

Guidance literature:

With hydrogenchloride; water; at 90 ℃; for 4h;

Reference yield: 100.0%

3-(pyrrolidin-1-ium-1-ylmethyl)benzoic acid chloride (887922-93-2) → 3-pyrrolidin-1-ylmethyl-benzoyl chloride hydrochloride (942271-65-0)

Guidance literature:

With thionyl chloride; In tetrahydrofuran; at 20 ℃; for 2h;

Reference yield: 70.0%

3-(pyrrolidin-1-ium-1-ylmethyl)benzoic acid chloride (887922-93-2) + ethyl 1-(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-1,4-diazepane-2-carboxylate → ethyl 1-(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-4-[3-(pyrrolidin-1-ylmethyl)benzoyl]-1,4-diazepane-2-carboxylate

Guidance literature:

3-(pyrrolidin-1-ium-1-ylmethyl)benzoic acid chloride; With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In dichloromethane; for 0.0833333h;

ethyl 1-(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-1,4-diazepane-2-carboxylate; In dichloromethane; at 20 ℃;

upstream raw materials:

methyl 3-[(pyrrolidin-1-yl)methyl]-benzoate

Downstream raw materials:

3-pyrrolidin-1-ylmethyl-benzoyl chloride hydrochloride

(3-(pyrrolidin-1-ylmethyl)phenyl)methanol

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