3-Aminoazepan-2-one hydrochloride

Base Information

• Chemical Name: 3-Aminoazepan-2-one hydrochloride
• CAS No.: 29426-64-0
• Molecular Formula: C6H12 N2 O . Cl H
• Molecular Weight: 164.635
• Hs Code.: 29337900
• European Community (EC) Number: 625-101-2
• DSSTox Substance ID: DTXSID10481422
• Mol file: 29426-64-0.mol

Synonyms:3-Aminoazepan-2-one hydrochloride;29426-64-0;DL-alpha-Amino-epsilon-caprolactam hydrochloride;3-AMINOAZEPAN-2-ONE HCL;3-aminoazepan-2-one;hydrochloride;3-Amino-2-azepanone Hydrochloride;Dl-alpha-amino-epsilon-caprolactam HCl;99560-25-5;2H-Azepin-2-one, 3-aminohexahydro-, hydrochloride (1:1);S)-3-Aminohexahydro-2H-Azepin-2-one monohydrochloride labeled with carbon-14;MFCD06798179;DL-Lysine lactam hydrochloride;2H-Azepin-2-one, 3-aminohexahydro-, monohydrochloride;DL-|A-Amino-|A-caprolactam hydrochloride;SCHEMBL1446953;3-Aminoazepan-2-onehydrochloride;DTXSID10481422;LWXJCGXAYXXXRU-UHFFFAOYSA-N;CS-M1433;AKOS015919800;DS-1722;SB36254;SB36255;(S)-3-Amino-2-azepanone Hydrochloride;3-Aminohexahydro-2H-Azepin-2-One HCl;SY005804;SY005805;SY030978;alpha-amino-epsiloncaprolactam hydrochloride;DL-alpha-Amino-?-caprolactam hydrochloride;alpha-amino-epsilon-caprolactam hydrochloride;FT-0687399;FT-0687400;FT-0746905;DL-|A-Amino-epsilon-caprolactam hydrochloride;DL-3-Aminohexahydro-2-azepinone Hydrochloride;EN300-129384;DL-3-Amino-2-oxohexamethyleneimine Hydrochloride;A876465;J-017511;DL- alpha -Amino- epsilon -caprolactam hydrochloride;DL-alpha-Amino-epsilon-caprolactam hydrochloride, 97%;DL-alpha-Amino-epsilon-caprolactam hydrochloride, >=99.0%

Chemical Property of 3-Aminoazepan-2-one hydrochloride

Chemical Property:

• Vapor Pressure: 6.17E-05mmHg at 25°C
• Melting Point: 294°C(lit.)
• Boiling Point: 340.3°C at 760 mmHg
• Flash Point: 159.6°C
• PSA: 58.61000
• LogP: 1.39200
• Storage Temp.: 2-8°C
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 164.0716407
• Heavy Atom Count: 10
• Complexity: 114

Purity/Quality:

98% ^*data from raw suppliers

3-Aminoazepan-2-onehydrochloride ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCNC(=O)C(C1)N.Cl

Technology Process of 3-Aminoazepan-2-one hydrochloride

There total 5 articles about 3-Aminoazepan-2-one 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: 75.0%

L-Lysine hydrochloride (657-27-2,10098-89-2,26124-78-7) → (S)-3-aminocaprolactam hydrochloride (26081-03-8,26081-07-2,29110-16-5,29426-64-0,40862-36-0,99560-25-5)

Guidance literature:

L-Lysine hydrochloride; With sodium hydroxide; In hexan-1-ol; for 8h; Heating / reflux; Dean-Stark trap;

With hydrogenchloride; In water; at 20 ℃; pH=6; Product distribution / selectivity;

Reference yield: 66.0%

lysine methyl ester dihydrochloride (13515-95-2,15445-34-8,26348-70-9,34015-48-0,67396-08-1,130336-19-5) → (S)-3-aminocaprolactam hydrochloride (26081-03-8,26081-07-2,29110-16-5,29426-64-0,40862-36-0,99560-25-5)

Guidance literature:

lysine methyl ester dihydrochloride; With sodium methylate; In methanol; at 20 ℃; for 4h; Inert atmosphere; Reflux;

With hydrogenchloride; In ethanol;

DOI:10.3987/COM-17-13683

Reference yield:

L-lysine (56-87-1,3506-25-0) → (S)-3-aminocaprolactam hydrochloride (26081-03-8,26081-07-2,29110-16-5,29426-64-0,40862-36-0,99560-25-5) + (R)-3-aminoazepan-2-one hydrochloride (99560-25-5)

Guidance literature:

L-lysine; With tris(2,2,2-trifluoroethyl) borate; for 24h; Reflux; Dean-Stark; Green chemistry;

With hydrogenchloride; In diethyl ether; Overall yield = 29 %; Overall yield = 740 mg; chemoselective reaction; Green chemistry;

DOI:10.1002/chem.201800372

upstream raw materials:

L-Lysine hydrochloride

lysine methyl ester dihydrochloride

L-lysine

α-nitrocaprolactam

Downstream raw materials:

DL-3-aminohexahydro-1H-azepin

(R)-α-triphenylmethylamino-ε-caprolactam

(2R)-benzyl 2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-5-oxo-5-((2-oxoazepan-3-yl)amino)pentanoate

N-(2'-oxoazepan-3'-yl)benzamide