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Tafamidis
CAS: 594839-88-0 | C14H7Cl2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
594839-88-0
Molecular Formula:
C14H7Cl2NO3
Molecular Mass:
308.12 g/mol
Names and Synonyms:
Tafamidis
6-Benzoxazolecarboxylic acid, 2-(3,5-dichlorophenyl)-
2-(3,5-Dichlorophenyl)-6-benzoxazolecarboxylic acid
Fx 1006
Tafamidis
Vyndamax
2-(3,5-Dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.12 g/mol | CAS Common Chemistry |
| 308.12000000000006 g/mol | RDKit | |
| 306.980298444 g/mol | RDKit | |
| 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 |
| LogP | 4.4998000000000005 | RDKit |
| Molar Refractivity | 76.42430000000002 | RDKit |
