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Molecule
Phenyl 4-Aminosalicylate
CAS: 133-11-9 · C13H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 133-11-9
- Molecular Formula
- C13H11NO3
- Molecular Mass
- 229.23 g/mol
Identifiers
CAS Registry Number
133-11-9
SMILES
Nc1ccc(C(=O)Oc2ccccc2)c(O)c1
InChI Key
DNVVZWSVACQWJE-UHFFFAOYSA-N
InChI
InChI=1S/C13H11NO3/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,15H,14H2
Names and Synonyms
- Phenyl 4-Aminosalicylate Synonym
- Benzoic acid, 4-amino-2-hydroxy-, phenyl ester Synonym
- Salicylic acid, 4-amino-, phenyl ester Synonym
- p-Aminosalicylic acid phenyl ester Synonym
- p-Aminosalol Synonym
- Fenamisal Synonym
- Phenyl p-aminosalicylate Synonym
- Phenyl 4-aminosalicylate Synonym
- Phenyl aminosalicylate Synonym
- Phenyl PAS Synonym
- Phenyl-PAS-Tebamin Synonym
- Tebamin Synonym
- Tebanyl Synonym
- FR 7 Synonym
- PAS-Tebamin Synonym
- Tebamin-Leo Synonym
- Phenyl 4-amino-2-hydroxybenzoate Synonym
- 4-Aminosalicylic acid phenyl ester Synonym
- Pheny-PAS-Tebamin Synonym
- 4-Amino-2-hydroxybenzoic acid phenyl ester Synonym
- NSC 40144 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.23 g/mol | CAS Common Chemistry |
| 229.23500000000004 g/mol | RDKit | |
| 229.235 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=CC=CC1)C2=CC=C(N)C=C2O | CAS Common Chemistry |
| InChI | InChI=1S/C13H11NO3/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,15H,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DNVVZWSVACQWJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153 °C | CAS Common Chemistry |
| Name | Phenyl 4-aminosalicylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.55000000000001 Ų | RDKit |
| 72.55 Ų | RDKit | |
| LogP | 2.1936 | RDKit |
| Molar Refractivity | 63.91970000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 229.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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.
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MW = 229.23 g/mol. Edit any field — others recompute live.
