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Molecule
(±)-Pranoprofen
CAS: 52549-17-4 · C15H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 52549-17-4
- Molecular Formula
- C15H13NO3
- Molecular Mass
- 255.27 g/mol
Identifiers
CAS Registry Number
52549-17-4
SMILES
CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2
InChI Key
TVQZAMVBTVNYLA-UHFFFAOYSA-N
InChI
InChI=1S/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18)
Names and Synonyms
- (±)-Pranoprofen Synonym
- 5H-[1]Benzopyrano[2,3-b]pyridine-7-acetic acid, α-methyl- Synonym
- α-Methyl-5H-[1]benzopyrano[2,3-b]pyridine-7-acetic acid Synonym
- Y 8004 Synonym
- 2-(5H-[1]-Benzopyrano[2,3-b]pyridin-7-yl)propionic acid Synonym
- Pranoprofen Synonym
- Niflan Synonym
- α-Methyl-5H-[1]benzopyrano[2,3-b]pyridine-7-ylacetic acid Synonym
- (±)-Pranoprofen Synonym
- (RS)-Pranoprofen Synonym
- dl-Pranoprofen Synonym
- Oftalar Synonym
- 2-(5H-Chromeno[2,3-b]pyridin-7-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.27 g/mol | CAS Common Chemistry |
| 255.27299999999997 g/mol | RDKit | |
| 255.273 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C1=CC=C2OC3=NC=CC=C3CC2=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=TVQZAMVBTVNYLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182-183 °C | CAS Common Chemistry |
| Name | (±)-Pranoprofen | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.42 Ų | RDKit |
| 58.89 Ų | chempirical lib | |
| LogP | 2.9662000000000006 | RDKit |
| 2.9662 | RDKit | |
| Molar Refractivity | 69.60980000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 255.089543276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 255.27 g/mol. Edit any field — others recompute live.
