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Pemirolast Potassium
CAS: 100299-08-9 | C10H8KN6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100299-08-9
Molecular Formula:
C10H8KN6O
Molecular Mass:
267.31 g/mol
Names and Synonyms:
Pemirolast Potassium
4H-Pyrido[1,2-a]pyrimidin-4-one, 9-methyl-3-(2H-tetrazol-5-yl)-, potassium salt (1:1)
4H-Pyrido[1,2-a]pyrimidin-4-one, 9-methyl-3-(1H-tetrazol-5-yl)-, potassium salt
TBX (pharmaceutical)
BMY 26517
Pemirolast potassium
TBX
Alegysal
Alamast
Pemirolast potassium salt
Pemilaston
Ulgixal
Potassium 9-methyl-3-(2,3,4-triaza-1-azanidacyclopenta-2,4-dien-5-yl)pyrido[2,1-b]pyrimidin-4-one
Potassium 5-(9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)tetrazol-1-ide
Identifiers:
SMILES:
Cc1cccn2c(=O)c(-c3nn[nH]n3)cnc12.[K]
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);
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 | 267.31 g/mol | CAS Common Chemistry |
| 267.31300000000005 g/mol | RDKit | |
| 267.039665556 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 88.83 Ų | RDKit |
| LogP | -0.19778 | RDKit |
| Molar Refractivity | 65.1247 | RDKit |
