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4-Chloro-5-Methylthieno[2,3-D]Pyrimidine
CAS: 43088-67-1 | C7H5ClN2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
43088-67-1
Molecular Formula:
C7H5ClN2S
Molecular Mass:
184.65 g/mol
Names and Synonyms:
4-Chloro-5-Methylthieno[2,3-D]Pyrimidine
Thieno[2,3-d]pyrimidine, 4-chloro-5-methyl-
4-Chloro-5-methylthieno[2,3-d]pyrimidine
NSC 153315
5-Methyl-4-chlorothieno[2,3-d]pyrimidine
Identifiers:
SMILES:
Cc1csc2ncnc(Cl)c12
InChI:
InChI=1S/C7H5ClN2S/c1-4-2-11-7-5(4)6(8)9-3-10-7/h2-3H,1H3
Key Properties
Melting Point
140-142 °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 | 184.65 g/mol | CAS Common Chemistry |
| 184.651 g/mol | RDKit | |
| 183.98619684 g/mol | RDKit | |
| Canonical SMILES | ClC1=NC=NC=2SC=C(C12)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2S/c1-4-2-11-7-5(4)6(8)9-3-10-7/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UAIXPCWTEUFSNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140-142 °C | CAS Common Chemistry |
| Name | 4-Chloro-5-methylthieno[2,3-d]pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 2.6531200000000004 | RDKit |
| Molar Refractivity | 47.162000000000006 | RDKit |
