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Molecule
7H-Pyrrolo[2,3-D]Pyrimidine-5-Carboxylic Acid, 4-Chloro-, Ethyl Ester
CAS: 144927-57-1 · C9H8ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 144927-57-1
- Molecular Formula
- C9H8ClN3O2
- Molecular Mass
- 225.64 g/mol
Identifiers
CAS Registry Number
144927-57-1
SMILES
CCOC(=O)c1cnc2[nH]cnc(Cl)c1-2
InChI Key
PCLIRPRTLSCXET-UHFFFAOYSA-N
InChI
InChI=1S/C9H8ClN3O2/c1-2-15-9(14)5-3-11-8-6(5)7(10)12-4-13-8/h3-4H,2H2,1H3,(H,11,12,13)
Names and Synonyms
- 7H-Pyrrolo[2,3-D]Pyrimidine-5-Carboxylic Acid, 4-Chloro-, Ethyl Ester Synonym
- 7H-Pyrrolo[2,3-d]pyrimidine-5-carboxylic acid, 4-chloro-, ethyl ester Synonym
- 1H-Pyrrolo[2,3-d]pyrimidine-5-carboxylic acid, 4-chloro-, ethyl ester Synonym
- Ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.64 g/mol | CAS Common Chemistry |
| 225.635 g/mol | RDKit | |
| 226.64 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=CNC=2N=CN=C(Cl)C21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8ClN3O2/c1-2-15-9(14)5-3-11-8-6(5)7(10)12-4-13-8/h3-4H,2H2,1H3,(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=PCLIRPRTLSCXET-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140-141 °C | CAS Common Chemistry |
| Name | 7H-Pyrrolo[2,3-d]pyrimidine-5-carboxylic acid, 4-chloro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 67.87 Ų | RDKit |
| 63.02 Ų | chempirical lib | |
| LogP | 1.7395999999999998 | RDKit |
| 1.7396 | RDKit | |
| Molar Refractivity | 53.97120000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 225.030504176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 225.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8ClN3O2.
