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Molecule
Pirinixic Acid
CAS: 50892-23-4 · C14H14ClN3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50892-23-4
- Molecular Formula
- C14H14ClN3O2S
- Molecular Mass
- 323.81 g/mol
Identifiers
CAS Registry Number
50892-23-4
SMILES
Cc1cccc(N=c2cc(Cl)nc(SCC(=O)O)[nH]2)c1C
InChI Key
SZRPDCCEHVWOJX-UHFFFAOYSA-N
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)
Names and Synonyms
- Pirinixic Acid Synonym
- Acetic acid, 2-[[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]- Synonym
- Acetic acid, [[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]- Synonym
- 2-[[4-Chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]acetic acid Synonym
- Wy 14643 Synonym
- [4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio]acetic acid Synonym
- Pirinixic acid Synonym
- Pirnixic acid Synonym
- NSC 310038 Synonym
- 2-[4-Chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.81 g/mol | CAS Common Chemistry |
| 323.80500000000006 g/mol | RDKit | |
| 323.805 g/mol | RDKit | |
| 323.795 g/mol | chempirical lib | |
| 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 |
| 3.089 | RDKit | |
| Molar Refractivity | 83.09650000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 323.049525368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 323.81 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H14ClN3O2S.
