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2-[(4,6-Dimethoxy-2-Pyrimidinyl)Thio]Benzoic Acid
CAS: 110284-79-2 | C13H12N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110284-79-2
Molecular Formula:
C13H12N2O4S
Molecular Mass:
292.32 g/mol
Names and Synonyms:
2-[(4,6-Dimethoxy-2-Pyrimidinyl)Thio]Benzoic Acid
Benzoic acid, 2-[(4,6-dimethoxy-2-pyrimidinyl)thio]-
2-[(4,6-Dimethoxy-2-pyrimidinyl)thio]benzoic acid
2-(4,6-Dimethoxypyrimidin-2-ylsulfanyl)benzoic acid
Identifiers:
SMILES:
COc1cc(OC)nc(Sc2ccccc2C(=O)O)n1
InChI:
InChI=1S/C13H12N2O4S/c1-18-10-7-11(19-2)15-13(14-10)20-9-6-4-3-5-8(9)12(16)17/h3-7H,1-2H3,(H,16,17)
Key Properties
Melting Point
127-130 °C
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 | 292.32 g/mol | CAS Common Chemistry |
| 292.31600000000003 g/mol | RDKit | |
| 292.05177786400003 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1SC=2N=C(OC)C=C(N2)OC | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N2O4S/c1-18-10-7-11(19-2)15-13(14-10)20-9-6-4-3-5-8(9)12(16)17/h3-7H,1-2H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=DFQPVZIMUBRHGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-130 °C | CAS Common Chemistry |
| Name | 2-[(4,6-Dimethoxy-2-pyrimidinyl)thio]benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 81.54 Ų | RDKit |
| LogP | 2.3431999999999995 | RDKit |
| Molar Refractivity | 72.66030000000003 | RDKit |
