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Tranilast
CAS: 53902-12-8 | C18H17NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53902-12-8
Molecular Formula:
C18H17NO5
Molecular Mass:
327.34 g/mol
Names and Synonyms:
Tranilast
Benzoic acid, 2-[[3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]amino]-
N 5′
N-(3′,4′-Dimethoxycinnamoyl)anthranilic acid
N-(3,4-Dimethoxycinnamoyl)anthranilic acid
Tranilast
Rizaben
2-(3,4-Dimethoxycinnamoylamino)benzoic acid
MK 341
Tranpro
3,4-DAA
2-[3-(3,4-Dimethoxyphenyl)prop-2-enoylamino]benzoic acid
Benzoic acid, 2-[[3-(3,4-dimethoxyphenyl)-1-oxo-2-propenyl]amino]-
2-[[3-(3,4-Dimethoxyphenyl)-1-oxo-2-propen-1-yl]amino]benzoic acid
Identifiers:
SMILES:
COc1ccc(C=CC(O)=Nc2ccccc2C(=O)O)cc1OC
InChI:
InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)
Key Properties
Melting Point
212 °C
CAS Common Chemistry
Density
1.31 g/cm³
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 | 327.34 g/mol | CAS Common Chemistry |
| 327.33600000000007 g/mol | RDKit | |
| 327.110672644 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.305 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1NC(=O)C=CC2=CC=C(OC)C(OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=NZHGWWWHIYHZNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212 °C | CAS Common Chemistry |
| Name | Tranilast | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| LogP | 3.703400000000002 | RDKit |
| Molar Refractivity | 91.70510000000003 | RDKit |
