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Molecule
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
Identifiers
CAS Registry Number
53902-12-8
SMILES
COc1ccc(C=CC(O)=Nc2ccccc2C(=O)O)cc1OC
InChI Key
NZHGWWWHIYHZNX-UHFFFAOYSA-N
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)
Names and Synonyms
- Tranilast Synonym
- Benzoic acid, 2-[[3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]amino]- Synonym
- N 5′ Synonym
- N-(3′,4′-Dimethoxycinnamoyl)anthranilic acid Synonym
- N-(3,4-Dimethoxycinnamoyl)anthranilic acid Synonym
- Tranilast Synonym
- Rizaben Synonym
- 2-(3,4-Dimethoxycinnamoylamino)benzoic acid Synonym
- MK 341 Synonym
- Tranpro Synonym
- 3,4-DAA Synonym
- 2-[3-(3,4-Dimethoxyphenyl)prop-2-enoylamino]benzoic acid Synonym
- Benzoic acid, 2-[[3-(3,4-dimethoxyphenyl)-1-oxo-2-propenyl]amino]- Synonym
- 2-[[3-(3,4-Dimethoxyphenyl)-1-oxo-2-propen-1-yl]amino]benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.34 g/mol | CAS Common Chemistry |
| 327.33600000000007 g/mol | RDKit | |
| 327.336 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 |
| 88.35 Ų | RDKit | |
| LogP | 3.703400000000002 | RDKit |
| 3.7034 | RDKit | |
| Molar Refractivity | 91.70510000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 327.110672644 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 327.34 g/mol; density = 1.310 g/mL. Edit any field — others recompute live.
