Roxatidine acetate

Base Information

• Chemical Name: Roxatidine acetate
• CAS No.: 78628-28-1
• Molecular Formula: C19H28 N2 O4
• Molecular Weight: 348.442
• Hs Code.: 2933399090
• UNII: ZUP3LSD0DO
• DSSTox Substance ID: DTXSID2048325
• Nikkaji Number: J239.614I
• Wikipedia: Roxatidine_acetate
• Wikidata: Q20077596
• Pharos Ligand ID: RVVGQWVM52UT
• Metabolomics Workbench ID: 43722
• ChEMBL ID: CHEMBL46102
• Mol file: 78628-28-1.mol

Synonyms:roxatidine;roxatidine acetate;roxatidine acetate hydrochloride;Roxiwas;Zarocs

Chemical Property of Roxatidine acetate

Chemical Property:

• Appearance/Colour: white or off-white powder
• Vapor Pressure: 1.29E-11mmHg at 25°C
• Melting Point: 59-60°
• Boiling Point: 537.3 °C at 760 mmHg
• PKA: 14.23±0.46(Predicted)
• Flash Point: 278.7 °C
• PSA: 67.87000
• Density: 1.13 g/cm³
• LogP: 2.44950
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 348.20490738
• Heavy Atom Count: 25
• Complexity: 410

Purity/Quality:

99% ^*data from raw suppliers

RoxatidineAcetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OCC(=O)NCCCOC1=CC=CC(=C1)CN2CCCCC2

Technology Process of Roxatidine acetate

There total 8 articles about Roxatidine acetate 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: 94.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 1-(3-(3-isocyanopropoxy)benzyl)piperidine + acetic acid (64-19-7,77671-22-8) → Pifatidine (78628-28-1)

Guidance literature:

In dichloromethane; for 5h; Reflux;

DOI:10.1016/j.tetlet.2017.11.021

Reference yield: 93.5%

potassium acetate (127-08-2) + 3-[3-[3-(3-piperidin-1-ylmethyl)phenoxy]propyl]oxazolidin-2,4-dione → Pifatidine (78628-28-1)

Guidance literature:

In water; at 90 - 100 ℃;

Reference yield: 89.2%

sodium acetate (127-09-3) + 3-[3-[3-(3-piperidin-1-ylmethyl)phenoxy]propyl]oxazolidin-2,4-dione → Pifatidine (78628-28-1)

Guidance literature:

In N,N-dimethyl-formamide; at 90 - 100 ℃;

upstream raw materials:

formaldehyd

acetic acid

N-<3-<3-(1-piperidinylmethyl)phenoxy>propyl>amine

potassium acetate

Refernces

• 1、 Serafini, Marta,Griglio, Alessia,Oberto, Elena,Pirali, Tracey,Tron, Gian Cesare. "The use of 2-hydroxymethyl benzoic acid as an effective water surrogate in the Passerini reaction: A straightforward access to α-hydroxyamides". supporting information. p. 4786 - 4789. Retrieved 2017/11/29.