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Gimeracil
CAS: 103766-25-2 | C5H4ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103766-25-2
Molecular Formula:
C5H4ClNO2
Molecular Mass:
145.55 g/mol
Names and Synonyms:
Gimeracil
2(1H)-Pyridinone, 5-chloro-4-hydroxy-
5-Chloro-4-hydroxy-2(1H)-pyridinone
5-Chloro-4-hydroxy-2-pyridone
Gimestat
Gimeracil
5-Chloro-2,4-dihydroxypyridine
Identifiers:
SMILES:
Oc1cc(O)c(Cl)cn1
InChI:
InChI=1S/C5H4ClNO2/c6-3-2-7-5(9)1-4(3)8/h1-2H,(H2,7,8,9)
Key Properties
Melting Point
265-270 °C @ Solvent: Ethanol, Ligroine
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 | 145.55 g/mol | CAS Common Chemistry |
| 145.54500000000002 g/mol | RDKit | |
| 144.993056048 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(O)C(Cl)=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4ClNO2/c6-3-2-7-5(9)1-4(3)8/h1-2H,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=ZPLQIPFOCGIIHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 265-270 °C @ Solvent: Ethanol, Ligroine | CAS Common Chemistry |
| Name | Gimeracil | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.35 Ų | RDKit |
| LogP | 1.1461999999999997 | RDKit |
| Molar Refractivity | 32.5766 | RDKit |
