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Ibudilast
CAS: 50847-11-5 | C14H18N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50847-11-5
Molecular Formula:
C14H18N2O
Molecular Mass:
230.31 g/mol
Names and Synonyms:
Ibudilast
1-Propanone, 2-methyl-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]-
Pyrazolo[1,5-a]pyridine, 1-propanone deriv.
2-Methyl-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]-1-propanone
2-Isopropyl-3-isobutyrylpyrazolo[1,5-a]pyridine
KC 404
Ibudilast
Ketas
3-Isobutyryl-2-isopropylpyrazolo[1,5-a]pyridine
1-(2-Isopropylpyrazolo[1,5-a]pyridin-3-yl)-2-methylpropan-1-one
AV 411
Pinatos
2-Methyl-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-1-one
Identifiers:
SMILES:
CC(C)C(=O)c1c(C(C)C)nn2ccccc12
InChI:
InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3
Key Properties
Melting Point
53.5-54 °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 | 230.31 g/mol | CAS Common Chemistry |
| 230.311 g/mol | RDKit | |
| 230.141913196 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=C2C=CC=CN2N=C1C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZJVFLBOZORBYFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53.5-54 °C | CAS Common Chemistry |
| Name | Ibudilast | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.370000000000005 Ų | RDKit |
| LogP | 3.296400000000002 | RDKit |
| Molar Refractivity | 68.44950000000004 | RDKit |
