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Molecule
Betrixaban
CAS: 330942-05-7 · C23H22ClN5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 330942-05-7
- Molecular Formula
- C23H22ClN5O3
- Molecular Mass
- 451.91 g/mol
Identifiers
CAS Registry Number
330942-05-7
SMILES
COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(O)=Nc2ccc(Cl)cn2)c1
InChI Key
XHOLNRLADUSQLD-UHFFFAOYSA-N
InChI
InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)
Names and Synonyms
- Betrixaban Common Name
- Benzamide, N-(5-chloro-2-pyridinyl)-2-[[4-[(dimethylamino)iminomethyl]benzoyl]amino]-5-methoxy- Synonym
- N-(5-Chloro-2-pyridinyl)-2-[[4-[(dimethylamino)iminomethyl]benzoyl]amino]-5-methoxybenzamide Synonym
- Betrixaban Synonym
- PRT 054021 Synonym
- Bevyxxa Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 451.91 g/mol | CAS Common Chemistry |
| 451.91400000000016 g/mol | RDKit | |
| 451.914 g/mol | RDKit | |
| 451.911 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(OC)C=C1C(=O)NC2=NC=C(Cl)C=C2)C3=CC=C(C=C3)C(=N)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31) | CAS Common Chemistry |
| InChI Key | InChIKey=XHOLNRLADUSQLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Betrixaban | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 110.9 Ų | RDKit |
| LogP | 4.519170000000003 | RDKit |
| 4.5192 | RDKit | |
| Molar Refractivity | 125.9777 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1304 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 451.141117244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 451.91 g/mol. Edit any field — others recompute live.
