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Molecule
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
Identifiers
CAS Registry Number
69372-19-6
SMILES
Cc1cccn2c(=O)c(-c3nn[nH]n3)cnc12
InChI Key
HIANJWSAHKJQTH-UHFFFAOYSA-N
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)
Names and Synonyms
- Pemirolast Common Name
- 4H-Pyrido[1,2-a]pyrimidin-4-one, 9-methyl-3-(2H-tetrazol-5-yl)- Synonym
- 4H-Pyrido[1,2-a]pyrimidin-4-one, 9-methyl-3-(1H-tetrazol-5-yl)- Synonym
- 9-Methyl-3-(2H-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one Synonym
- 9-Methyl-3-(1H-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one Synonym
- Pemirolast Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.22 g/mol | CAS Common Chemistry |
| 228.21500000000003 g/mol | RDKit | |
| 228.215 g/mol | RDKit | |
| 229.223 g/mol | chempirical lib | |
| 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 |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 88.83 Ų | RDKit |
| 90.18 Ų | chempirical lib | |
| LogP | 0.1830199999999999 | RDKit |
| 0.183 | RDKit | |
| Molar Refractivity | 59.3707 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 228.075958876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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20
0 ppm
| 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 = 228.22 g/mol. Edit any field — others recompute live.
