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Pemirolast
CAS: 69372-19-6 | C10H8N6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69372-19-6
Molecular Formula:
C10H8N6O
Molecular Mass:
228.22 g/mol
Names and Synonyms:
Pemirolast
4H-Pyrido[1,2-a]pyrimidin-4-one, 9-methyl-3-(2H-tetrazol-5-yl)-
4H-Pyrido[1,2-a]pyrimidin-4-one, 9-methyl-3-(1H-tetrazol-5-yl)-
9-Methyl-3-(2H-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one
9-Methyl-3-(1H-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one
Pemirolast
Identifiers:
SMILES:
Cc1cccn2c(=O)c(-c3nn[nH]n3)cnc12
InChI:
InChI=1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15)
Key Properties
Melting Point
310-311 °C (decomp)
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 | 228.22 g/mol | CAS Common Chemistry |
| 228.21500000000003 g/mol | RDKit | |
| 228.075958876 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=CN=C2C(=CC=CN12)C)C3=NN=NN3 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=HIANJWSAHKJQTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 310-311 °C (decomp) | CAS Common Chemistry |
| Name | Pemirolast | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 88.83 Ų | RDKit |
| LogP | 0.1830199999999999 | RDKit |
| Molar Refractivity | 59.3707 | RDKit |
