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(±)-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
Names and Synonyms:
(±)-Pranoprofen
5H-[1]Benzopyrano[2,3-b]pyridine-7-acetic acid, α-methyl-
α-Methyl-5H-[1]benzopyrano[2,3-b]pyridine-7-acetic acid
Y 8004
2-(5H-[1]-Benzopyrano[2,3-b]pyridin-7-yl)propionic acid
Pranoprofen
Niflan
α-Methyl-5H-[1]benzopyrano[2,3-b]pyridine-7-ylacetic acid
(±)-Pranoprofen
(RS)-Pranoprofen
dl-Pranoprofen
Oftalar
2-(5H-Chromeno[2,3-b]pyridin-7-yl)propanoic acid
Identifiers:
SMILES:
CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2
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)
Key Properties
Melting Point
182-183 °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 | 255.27 g/mol | CAS Common Chemistry |
| 255.27299999999997 g/mol | RDKit | |
| 255.089543276 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 |
| LogP | 2.9662000000000006 | RDKit |
| Molar Refractivity | 69.60980000000004 | RDKit |
