Back to Search
Molecule
Roxatidine
CAS: 78273-80-0 · C17H26N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78273-80-0
- Molecular Formula
- C17H26N2O3
- Molecular Mass
- 306.41 g/mol
Identifiers
CAS Registry Number
78273-80-0
SMILES
OCC(O)=NCCCOc1cccc(CN2CCCCC2)c1
InChI Key
BCCREUFCSIMJFS-UHFFFAOYSA-N
InChI
InChI=1S/C17H26N2O3/c20-14-17(21)18-8-5-11-22-16-7-4-6-15(12-16)13-19-9-2-1-3-10-19/h4,6-7,12,20H,1-3,5,8-11,13-14H2,(H,18,21)
Names and Synonyms
- Roxatidine Common Name
- Acetamide, 2-hydroxy-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]- Synonym
- 2-Hydroxy-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]acetamide Synonym
- Roxatidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.41 g/mol | CAS Common Chemistry |
| 306.4060000000001 g/mol | RDKit | |
| 306.406 g/mol | RDKit | |
| Canonical SMILES | O=C(NCCCOC1=CC=CC(=C1)CN2CCCCC2)CO | CAS Common Chemistry |
| InChI | InChI=1S/C17H26N2O3/c20-14-17(21)18-8-5-11-22-16-7-4-6-15(12-16)13-19-9-2-1-3-10-19/h4,6-7,12,20H,1-3,5,8-11,13-14H2,(H,18,21) | CAS Common Chemistry |
| InChI Key | InChIKey=BCCREUFCSIMJFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59-60 °C | CAS Common Chemistry |
| Name | Roxatidine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.28999999999999 Ų | RDKit |
| 65.29 Ų | RDKit | |
| 65.06 Ų | chempirical lib | |
| LogP | 2.390200000000001 | RDKit |
| 2.3902 | RDKit | |
| Molar Refractivity | 87.69860000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 306.194342692 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
External Resources
Convert
Quick conversion
MW = 306.41 g/mol. Edit any field — others recompute live.
