2-Amino-1-(4-nitrophenyl)ethan-1-one hydrochloride hydrate

Base Information

• Chemical Name: 2-Amino-1-(4-nitrophenyl)ethan-1-one hydrochloride hydrate
• CAS No.: 4740-22-1
• Molecular Formula: C8H11ClN2O4
• Molecular Weight: 180.163
• Hs Code.: 2924199090
• DSSTox Substance ID: DTXSID20379725
• Mol file: 4740-22-1.mol

Synonyms:2-Amino-1-(4-nitrophenyl)ethan-1-one hydrochloride hydrate;4740-22-1;2-amino-1-(4-nitrophenyl)ethanone hydrochloride hydrate;1049754-99-5;4-Nitrophenacylamine hydrochloride hydrate;2-Amino-1-(4-nitro-phenyl)-ethanone hydrochloride hydrate;2-amino-1-(4-nitrophenyl)ethanone;hydrate;hydrochloride;SCHEMBL15057783;DTXSID20379725;MOJVJGPKYPKSFV-UHFFFAOYSA-N;AMY38315;AS-5977;SB76836;CS-0329758;FT-0611003;2-Amino-1-(4-nitro-phenyl)-ethanone HCl hydrate;2-amino-1-(4-nitrophenyl)ethan-1-one HCl hydrate;J-507730;2-amino-1-(4-nitrophenyl)ethan-1-one hydrate hydrochloride;2-Amino-1-(4-nitrophenyl)ethan-1-onehydrochloridehydrate

Chemical Property of 2-Amino-1-(4-nitrophenyl)ethan-1-one hydrochloride hydrate

Chemical Property:

• Vapor Pressure: 9.39E-05mmHg at 25°C
• Melting Point: 134 °C
• Boiling Point: 339.1 °C at 760 mmHg
• PKA: 6.52±0.29(Predicted)
• Flash Point: 158.9 °C
• PSA: 98.14000
• Density: 1.320±0.06 g/cm3(Predicted)
• LogP: 2.69740
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 234.0407345
• Heavy Atom Count: 15
• Complexity: 204

Purity/Quality:

98%min ^*data from raw suppliers

2-amino-1-(4-nitrophenyl)ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: R34:Causes burns.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39:Wear suitabl

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)CN)[N+](=O)[O-].O.Cl

Technology Process of 2-Amino-1-(4-nitrophenyl)ethan-1-one hydrochloride hydrate

There total 7 articles about 2-Amino-1-(4-nitrophenyl)ethan-1-one hydrochloride hydrate 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:

4-Nitrophenacyl bromide (99-81-0) → 2-amino-1-(4-nitro-phenyl)-ethanone (4740-22-1)

Guidance literature:

With hexamethylenetetramine; In dichloromethane; for 1h; Inert atmosphere;

DOI:10.1016/j.ejmech.2013.05.006

Reference yield:

5-(4-nitrophenyl)oxazole-4-carboxylic acid ethyl ester (72030-87-6) → 2-amino-1-(4-nitro-phenyl)-ethanone (4740-22-1)

Guidance literature:

With hydrogenchloride; In methanol; Heating;

Reference yield:

(4-nitrophenyl)ethanone (100-19-6) → 2-amino-1-(4-nitro-phenyl)-ethanone (4740-22-1)

Guidance literature:

Multi-step reaction with 2 steps

1: bromine; aluminum (III) chloride / diethyl ether / 0.67 h / Inert atmosphere

2: hexamethylenetetramine / dichloromethane / 1 h / Inert atmosphere

With aluminum (III) chloride; hexamethylenetetramine; bromine; In diethyl ether; dichloromethane;

DOI:10.1016/j.ejmech.2013.05.006

upstream raw materials:

p-Nitroacetophenonoxime tosylate

1-(4-nitro-phenyl)-ethylamine

5-(4-nitrophenyl)oxazole-4-carboxylic acid ethyl ester

(4-nitrophenyl)ethanone

Downstream raw materials:

N-(4-nitro-phenacyl)-propionamide

dichloro-acetic acid-(4-nitro-phenacylamide)

N-(4-nitro-phenacyl)-mandelamide

chloro-acetic acid-(4-nitro-phenacylamide)

Refernces

• 1、 Kadam, Kishorkumar S.,Jadhav, Ravindra D.,Kandre, Shivaji,Guha, Tandra,Reddy, M. Mahesh Kumar,Brahma, Manoja K.,Deshmukh, Nitin J.,Dixit, Amol,Doshi, Lalit,Srinivasan, Shaila,Devle, Jayendra,Damre, Anagha,Nemmani, Kumar V. S.,Gupte, Amol,Sharma, Rajiv. "Evaluation of thiazole containing biaryl analogs as diacylglycerol acyltransferase 1 (DGAT1) inhibitors". . p. 337 - 347. Retrieved 2013/10/01.