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Molecule
Ranitidine
CAS: 66357-35-5 · C13H22N4O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 66357-35-5
- Molecular Formula
- C13H22N4O3S
- Molecular Mass
- 314.41 g/mol
Identifiers
CAS Registry Number
66357-35-5
SMILES
CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
InChI Key
VMXUWOKSQNHOCA-UHFFFAOYSA-N
InChI
InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
Names and Synonyms
- Ranitidine Synonym
- 1,1-Ethenediamine, N-[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-N′-methyl-2-nitro- Synonym
- N-[2-[[[5-[(Dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-N′-methyl-2-nitro-1,1-ethenediamine Synonym
- Ranitidine Synonym
- Midaven Synonym
- Zenetac Synonym
- Ulcerit Synonym
- Label Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.41 g/mol | CAS Common Chemistry |
| 314.411 g/mol | RDKit | |
| 314.404 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=C(NC)NCCSCC=1OC(=CC1)CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VMXUWOKSQNHOCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69-70 °C | CAS Common Chemistry |
| Name | Ranitidine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.58 Ų | RDKit |
| LogP | 1.4589999999999999 | RDKit |
| 1.459 | RDKit | |
| Molar Refractivity | 84.40080000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 314.14126156399993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
External Resources
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MW = 314.41 g/mol. Edit any field — others recompute live.
