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78628-28-1

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Basic Information
CAS No.: 78628-28-1
Name: Roxatidine acetate
Article Data: 2
Molecular Structure:
Molecular Structure of 78628-28-1 (Roxatidine acetate)
Formula: C19H28 N2 O4
Molecular Weight: 348.442
Synonyms: Aceroxatidine;Pifatidine; Roxatidine acetate
Density: 1.13 g/cm3
Melting Point: 59-60°
Boiling Point: 537.3 °C at 760 mmHg
Flash Point: 278.7 °C
Solubility: soluble in DMSO, insoluble in water and ethanol.
Appearance: white or off-white powder
Hazard Symbols: Xn,Xi
Risk Codes: R20/21/22; R36/37/38
PSA: 67.87000
LogP: 2.44950
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Chemistry

Product Name: Roxatidine acetate (CAS NO.78628-28-1)


Molecular Formula: C19H28N2O4
Molecular Weight: 348.44g/mol
Mol File: 78628-28-1.mol
Boiling point: 537.3 °C at 760 mmHg
Flash Point: 278.7 °C
Density: 1.13 g/cm3
Surface Tension: 45 dyne/cm
Enthalpy of Vaporization: 81.42 kJ/mol
Vapour Pressure: 1.29E-11 mmHg at 25°C
XLogP3-AA: 2.1
H-Bond Donor: 1
H-Bond Acceptor: 5
Structure Descriptors of Roxatidine acetate (CAS NO.78628-28-1):
  IUPAC Name: [2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
  Canonical SMILES: CC(=O)OCC(=O)NCCCOC1=CC=CC(=C1)CN2CCCCC2
  InChI: InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23) 
  InChIKey: SMTZFNFIKUPEJC-UHFFFAOYSA-N

Uses

  The antisecretory effect of roxatidine acetate is mediated by its main metabolite,roxatidine. Roxatidine acetate (CAS NO.78628-28-1) has no antiandrogenic effects and does not influence drug-metabolizing enzymes in the liver.

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1gm/kg (1000mg/kg)   United States Patent Document. Vol. #4293557,

Specification

 Roxatidine acetate , its CAS NO. is 78628-28-1, the synonyms are 2-(Acetyloxy)-N-(3-(3-(1-piperidinylmethyl)phenoxy)propyl)acetamide ; Aceroxatidine ; BRN 5829308 ; Roxatidina ; Roxatidinum ; Acetamide, 2-(acetyloxy)-N-(3-(3-(1-piperidinylmethyl)phenoxy)propyl)- .