3-(Benzylthio)-1-propanamine

Base Information

• Chemical Name: 3-(Benzylthio)-1-propanamine
• CAS No.: 23909-16-2
• Molecular Formula: C10H15NS
• Molecular Weight: 181.302
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID40564712
• Wikidata: Q82449515
• Mol file: 23909-16-2.mol

Synonyms:3-(BENZYLTHIO)-1-PROPANAMINE;23909-16-2;3-benzylsulfanylpropan-1-amine;3-(Benzylthio)propan-1-amine;SCHEMBL10435945;DTXSID40564712;AKOS000176194;3-(BENZYLSULFANYL)PROPAN-1-AMINE;3-(benzylthio)-1-propanamine(SALTDATA: FREE)

Chemical Property of 3-(Benzylthio)-1-propanamine

Chemical Property:

• Vapor Pressure: 0.00229mmHg at 25°C
• Boiling Point: 288.8oC at 760 mmHg
• PKA: 9.85±0.10(Predicted)
• Flash Point: 128.5oC
• PSA: 51.32000
• Density: 1.048g/cm3
• LogP: 2.96890
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 181.09252066
• Heavy Atom Count: 12
• Complexity: 100

Purity/Quality:

95% ^*data from raw suppliers

3-(benzylthio)-1-propanamine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CSCCCN

Technology Process of 3-(Benzylthio)-1-propanamine

There total 5 articles about 3-(Benzylthio)-1-propanamine 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: 68.0%

3-chloropropylamine hydrochloride (6276-54-6) + phenylmethanethiol (100-53-8) → 3-benzylmercaptopropylamine (23909-16-2)

Guidance literature:

With sodium ethanolate; In ethanol; for 4h; Inert atmosphere; Reflux;

DOI:10.1016/j.ica.2010.10.008

Reference yield:

2-<3-(Benzylthio)propyl>-1H-isoindole-1,3(2H)-dione (52096-83-0) → 3-benzylmercaptopropylamine (23909-16-2)

Guidance literature:

With hydrogenchloride; hydrazine hydrate; Yield given. Multistep reaction; 1.) ethanol, reflux, 2 h; 2.) 50 deg C, 0.5 h;

DOI:10.1016/0040-4020(95)00663-S

Reference yield:

3-bromopropan-1-amine hydrochloride (41236-20-8) + phenylmethanethiol (100-53-8) → 3-benzylmercaptopropylamine (23909-16-2)

Guidance literature:

With lithium hydroxide; In methanol; water; at 20 ℃; for 2h;

DOI:10.1002/anie.201711277

upstream raw materials:

3-chloropropylamine hydrochloride

phenylmethanethiol

3-(benzylthio)propanenitrile

2-<3-(Benzylthio)propyl>-1H-isoindole-1,3(2H)-dione

Downstream raw materials:

5'-[3-(amino)propylthio]-5'-deoxyadenosine

(3-Benzylsulfanyl-propylamino)-acetic acid methyl ester

(S)-2-(3-Benzylsulfanyl-propylamino)-3-phenyl-propionic acid methyl ester

N^α-<3-(Benzylthio)propyl>glycine

Refernces

• 1、 Hu, Kun,Qi, Yan-Jie,Zhao, Juan,Jiang, He-Fei,Chen, Xin,Ren, Jie. "Synthesis and biological evaluation of sulforaphane derivatives as potential antitumor agents". . p. 529 - 539. Retrieved 2013/07/11.
• 2、 Bilan, Gal,Gilon, Chaim. "Building units for N-backbone cyclic peptides. 2. Synthesis of protected N-(ω-thioalkylene) amino acids and their incorporation into dipeptide units". . p. 10513 - 10522. Retrieved 2007/10/02.