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Pirinixic Acid
CAS: 50892-23-4 | C14H14ClN3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50892-23-4
Molecular Formula:
C14H14ClN3O2S
Molecular Mass:
323.81 g/mol
Names and Synonyms:
Pirinixic Acid
Acetic acid, 2-[[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]-
Acetic acid, [[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]-
2-[[4-Chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]acetic acid
Wy 14643
[4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio]acetic acid
Pirinixic acid
Pirnixic acid
NSC 310038
2-[4-Chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid
Identifiers:
SMILES:
Cc1cccc(N=c2cc(Cl)nc(SCC(=O)O)[nH]2)c1C
InChI:
InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
Key Properties
Melting Point
151-153 °C @ Solvent: Ethyl acetate
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 | 323.81 g/mol | CAS Common Chemistry |
| 323.80500000000006 g/mol | RDKit | |
| 323.049525368 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CSC1=NC(Cl)=CC(=N1)NC2=CC=CC(=C2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=SZRPDCCEHVWOJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151-153 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | Pirinixic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.34 Ų | RDKit |
| LogP | 3.0890400000000007 | RDKit |
| Molar Refractivity | 83.09650000000002 | RDKit |
