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Inabenfide
CAS: 82211-24-3 | C19H15ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82211-24-3
Molecular Formula:
C19H15ClN2O2
Molecular Mass:
338.79 g/mol
Names and Synonyms:
Inabenfide
4-Pyridinecarboxamide, N-[4-chloro-2-(hydroxyphenylmethyl)phenyl]-
N-[4-Chloro-2-(hydroxyphenylmethyl)phenyl]-4-pyridinecarboxamide
Inabenfide
Seritard
CGR 811
Identifiers:
SMILES:
O=C(Nc1ccc(Cl)cc1C(O)c1ccccc1)c1ccncc1
InChI:
InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24)
Key Properties
Melting Point
211 °C
CAS Common Chemistry
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 | 338.79 g/mol | CAS Common Chemistry |
| 338.79400000000004 g/mol | RDKit | |
| 338.0822054 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(Cl)C=C1C(O)C=2C=CC=CC2)C=3C=CN=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) | CAS Common Chemistry |
| InChI Key | InChIKey=PFDCOZXELJAUTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 211 °C | CAS Common Chemistry |
| Name | Inabenfide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 62.22 Ų | RDKit |
| LogP | 4.069000000000003 | RDKit |
| Molar Refractivity | 94.14600000000002 | RDKit |
