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Molecule
Tolvaptan
CAS: 150683-30-0 · C26H25ClN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 150683-30-0
- Molecular Formula
- C26H25ClN2O3
- Molecular Mass
- 448.95 g/mol
Identifiers
CAS Registry Number
150683-30-0
SMILES
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1
InChI Key
GYHCTFXIZSNGJT-UHFFFAOYSA-N
InChI
InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)
Names and Synonyms
- Tolvaptan Common Name
- Benzamide, N-[4-[(7-chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl]-3-methylphenyl]-2-methyl- Synonym
- 1H-1-Benzazepine, benzamide deriv. Synonym
- N-[4-[(7-Chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl]-3-methylphenyl]-2-methylbenzamide Synonym
- OPC 41061 Synonym
- Tolvaptan Synonym
- Samsca Synonym
- 1-[4-(2-Methylbenzoylamino)-2-methylbenzoyl]-7-chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-ol Synonym
- Jynarque Synonym
- Jinarc Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.95 g/mol | CAS Common Chemistry |
| 448.9500000000001 g/mol | RDKit | |
| 448.947 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(C(=O)N2C3=CC=C(Cl)C=C3C(O)CCC2)C(=C1)C)C=4C=CC=CC4C | CAS Common Chemistry |
| InChI | InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31) | CAS Common Chemistry |
| InChI Key | InChIKey=GYHCTFXIZSNGJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-221 °C @ Solvent: Methanol, Diethyl ether | CAS Common Chemistry |
| Name | Tolvaptan | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 69.64 Ų | RDKit |
| 69.41 Ų | chempirical lib | |
| LogP | 5.683140000000005 | RDKit |
| 5.6831 | RDKit | |
| Molar Refractivity | 127.63350000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 448.15537034 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 448.95 g/mol. Edit any field — others recompute live.
