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Molecule
4-Chloro-7H-Pyrrolo[2,3-D]Pyrimidine
CAS: 3680-69-1 · C6H4ClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3680-69-1
- Molecular Formula
- C6H4ClN3
- Molecular Mass
- 153.57 g/mol
Identifiers
CAS Registry Number
3680-69-1
SMILES
Clc1nc[nH]c2nccc1-2
InChI Key
BPTCCCTWWAUJRK-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClN3/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H,8,9,10)
Names and Synonyms
- 4-Chloro-7H-Pyrrolo[2,3-D]Pyrimidine Systematic Name
- 7H-Pyrrolo[2,3-d]pyrimidine, 4-chloro- Synonym
- 1H-Pyrrolo[2,3-d]pyrimidine, 4-chloro- Synonym
- 4-Chloro-7H-pyrrolo[2,3-d]pyrimidine Synonym
- 4-Chloropyrrolo[2,3-d]pyrimidine Synonym
- NSC 64952 Synonym
- 6-Chloro-7-deazapurine Synonym
- 4-Chloro-1H-pyrrolo[2,3-d]pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.57 g/mol | CAS Common Chemistry |
| 153.572 g/mol | RDKit | |
| 154.577 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=NC=2NC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClN3/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=BPTCCCTWWAUJRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | 4-Chloro-7H-pyrrolo[2,3-d]pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | 1.5629 | RDKit |
| Molar Refractivity | 38.014700000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 153.009374808 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 153.57 g/mol. Edit any field — others recompute live.
