(S)-Azepan-3-amine

Base Information

• Chemical Name: (S)-Azepan-3-amine
• CAS No.: 107885-67-6
• Molecular Formula: C6H14N2
• Molecular Weight: 114.191
• DSSTox Substance ID: DTXSID30428011
• Nikkaji Number: J2.712.226D
• Wikidata: Q72444397
• Mol file: 107885-67-6.mol

Synonyms:(S)-Azepan-3-amine;107885-67-6;(3S)-azepan-3-amine;(R)-3-AMINO-HEXAHYDRO-1H-AZEPIN;(R)-3-AMINO-HEXAHYDROAZEPINE;(S)azepan-3-amine;(S)-Azepan-3-ylamine;(s)-3-aminohexahydroazepine;SCHEMBL1563759;DTXSID30428011;WJUBYASTGWKFHK-LURJTMIESA-N;MFCD00067111;(3S)-Hexahydro-1H-azepine-3-amine;AKOS006337460;AS-78555;CS-0147270;EN300-314364

Chemical Property of (S)-Azepan-3-amine

Chemical Property:

• Vapor Pressure: 0.875mmHg at 25°C
• Boiling Point: 180.9°C at 760 mmHg
• PKA: 10.66±0.40(Predicted)
• Flash Point: 69.6°C
• PSA: 38.05000
• Density: 0.893g/cm³
• LogP: 1.11630
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 114.115698455
• Heavy Atom Count: 8
• Complexity: 63.5

Purity/Quality:

98% ^*data from raw suppliers

(S)-Hexahydro-1H-azepin-3-amine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCNCC(C1)N
• Isomeric SMILES: C1CCNC[C@H](C1)N
• Use Description: (R)-3-Amino-Hexahydro-1H-Azepin, also known as (R)-cyclohexylamine, has various applications in different fields. In the chemical industry, it serves as a crucial intermediate for the synthesis of various organic compounds, including pharmaceuticals, agrochemicals, and specialty chemicals. Its role is pivotal in the creation of molecules with diverse functionalities, contributing to the development of new materials and chemical processes. Additionally, in academic research and organic chemistry, (R)-3-Amino-Hexahydro-1H-Azepin can be employed as a building block for the synthesis of complex organic molecules, facilitating studies in chemical synthesis and the exploration of new chemical reactions. Its versatility across these fields underscores its significance in the production of important chemicals, academic research, and the advancement of chemical science, ultimately contributing to the development of innovative materials and chemical technologies.

Technology Process of (S)-Azepan-3-amine

There total 2 articles about (S)-Azepan-3-amine 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: 90.0%

(S)-3-aminocaprolactam hydrochloride (26081-03-8,26081-07-2,29110-16-5,29426-64-0,40862-36-0,99560-25-5) → (S)-3-aminohexahydro-2-azepine (107885-67-6,124932-43-0)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 5 - 20 ℃;

DOI:10.1016/j.bmc.2005.10.055

Reference yield:

2-aminocaprolactam (21568-87-6) → (S)-3-aminohexahydro-2-azepine (107885-67-6,124932-43-0)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; for 48h; Yield given; Heating;

DOI:10.1021/jm9607966

Reference yield: 59.0%

4-chloro-2H-1-benzopyran-2-one (17831-88-8) + (S)-3-aminohexahydro-2-azepine (107885-67-6,124932-43-0) → (S)-4-(3-aminoazepan-1-yl)coumarin

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 20 ℃; for 20h; Inert atmosphere;

DOI:10.3987/COM-17-13683

upstream raw materials:

(S)-3-aminocaprolactam hydrochloride

2-aminocaprolactam

Downstream raw materials:

4-{(3S)-aminoazepin-1-yl}benzonitrile

4-[(S)-3-(Pyrimidin-2-ylamino)-azepan-1-yl]-benzonitrile

4-{(3S)-(pyrimidin-2-ylamino)azepin-1-yl}benzoic acid

(S)-2-Benzenesulfonylamino-3-{4-[(S)-3-(pyrimidin-2-ylamino)-azepan-1-yl]-benzoylamino}-propionic acid tert-butyl ester