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Molecule
Tafamidis
CAS: 594839-88-0 · C14H7Cl2NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 594839-88-0
- Molecular Formula
- C14H7Cl2NO3
- Molecular Mass
- 308.12 g/mol
Identifiers
CAS Registry Number
594839-88-0
SMILES
O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChI Key
TXEIIPDJKFWEEC-UHFFFAOYSA-N
InChI
InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)
Names and Synonyms
- Tafamidis Synonym
- 6-Benzoxazolecarboxylic acid, 2-(3,5-dichlorophenyl)- Synonym
- 2-(3,5-Dichlorophenyl)-6-benzoxazolecarboxylic acid Synonym
- Fx 1006 Synonym
- Tafamidis Synonym
- Vyndamax Synonym
- 2-(3,5-Dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.12 g/mol | CAS Common Chemistry |
| 308.12000000000006 g/mol | RDKit | |
| 309.122 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CC=2N=C(OC2C1)C=3C=C(Cl)C=C(Cl)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=TXEIIPDJKFWEEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tafamidis | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 63.33 Ų | RDKit |
| 58.89 Ų | chempirical lib | |
| LogP | 4.4998000000000005 | RDKit |
| 4.4998 | RDKit | |
| Molar Refractivity | 76.42430000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 306.980298444 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 |
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200 ppm
180
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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.
External Resources
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MW = 308.12 g/mol. Edit any field — others recompute live.
