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Molecule
Pemirolast Potassium
CAS: 100299-08-9 · C10H8KN6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100299-08-9
- Molecular Formula
- C10H8KN6O
- Molecular Mass
- 267.31 g/mol
Identifiers
CAS Registry Number
100299-08-9
SMILES
Cc1cccn2c(=O)c(-c3nn[nH]n3)cnc12.[K]
InChI Key
WXWWEFZPRLRGFL-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N6O.K/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 Potassium Common Name
- 4H-Pyrido[1,2-a]pyrimidin-4-one, 9-methyl-3-(2H-tetrazol-5-yl)-, potassium salt (1:1) Synonym
- 4H-Pyrido[1,2-a]pyrimidin-4-one, 9-methyl-3-(1H-tetrazol-5-yl)-, potassium salt Synonym
- TBX (pharmaceutical) Synonym
- BMY 26517 Synonym
- Pemirolast potassium Synonym
- TBX Synonym
- Alegysal Synonym
- Alamast Synonym
- Pemirolast potassium salt Synonym
- Pemilaston Synonym
- Ulgixal Synonym
- Potassium 9-methyl-3-(2,3,4-triaza-1-azanidacyclopenta-2,4-dien-5-yl)pyrido[2,1-b]pyrimidin-4-one Synonym
- Potassium 5-(9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)tetrazol-1-ide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.31 g/mol | CAS Common Chemistry |
| 267.31300000000005 g/mol | RDKit | |
| 267.313 g/mol | RDKit | |
| 269.329 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=C1C(=CN=C2C(=CC=CN12)C)C3=NN=NN3 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N6O.K/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=WXWWEFZPRLRGFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pemirolast potassium | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | -0.19778 | RDKit |
| -0.1978 | RDKit | |
| Molar Refractivity | 65.1247 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 267.039665556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 267.31 g/mol. Edit any field — others recompute live.
