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Molecule
Roxatidine Acetate
CAS: 78628-28-1 · C19H28N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78628-28-1
- Molecular Formula
- C19H28N2O4
- Molecular Mass
- 348.44 g/mol
Identifiers
CAS Registry Number
78628-28-1
SMILES
CC(=O)OCC(O)=NCCCOc1cccc(CN2CCCCC2)c1
InChI Key
SMTZFNFIKUPEJC-UHFFFAOYSA-N
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)
Names and Synonyms
- Roxatidine Acetate Common Name
- Acetamide, 2-(acetyloxy)-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]- Synonym
- 2-(Acetyloxy)-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]acetamide Synonym
- Roxatidine acetate Synonym
- Pifatidine Synonym
- Aceroxatidine Synonym
- 2-Oxo-2-((3-(3-(piperidin-1-ylmethyl)phenoxy)propyl)amino)ethyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.44 g/mol | CAS Common Chemistry |
| 348.44300000000015 g/mol | RDKit | |
| 348.443 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(=O)NCCCOC1=CC=CC(=C1)CN2CCCCC2)C | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=SMTZFNFIKUPEJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59-60 °C | CAS Common Chemistry |
| Name | Roxatidine acetate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.36 Ų | RDKit |
| 71.13 Ų | chempirical lib | |
| LogP | 2.961000000000002 | RDKit |
| 2.961 | RDKit | |
| Molar Refractivity | 97.24580000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5789 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 348.204907376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 348.44 g/mol. Edit any field — others recompute live.
