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Molecule
2,4-Dichloro-7H-Pyrrolo[2,3-D]Pyrimidine
CAS: 90213-66-4 · C6H3Cl2N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90213-66-4
- Molecular Formula
- C6H3Cl2N3
- Molecular Mass
- 188.02 g/mol
Identifiers
CAS Registry Number
90213-66-4
SMILES
Clc1nc(Cl)c2ccnc-2[nH]1
InChI Key
GHXBPCSSQOKKGB-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl2N3/c7-4-3-1-2-9-5(3)11-6(8)10-4/h1-2H,(H,9,10,11)
Names and Synonyms
- 2,4-Dichloro-7H-Pyrrolo[2,3-D]Pyrimidine Systematic Name
- 7H-Pyrrolo[2,3-d]pyrimidine, 2,4-dichloro- Synonym
- 1H-Pyrrolo[2,3-d]pyrimidine, 2,4-dichloro- Synonym
- 2,4-Dichloro-7H-pyrrolo[2,3-d]pyrimidine Synonym
- 2,4-Dichloro-1H-pyrrolo[2,3-d]pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.02 g/mol | CAS Common Chemistry |
| 188.01700000000002 g/mol | RDKit | |
| 188.017 g/mol | RDKit | |
| 188.011 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(Cl)C=2C=CNC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2N3/c7-4-3-1-2-9-5(3)11-6(8)10-4/h1-2H,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=GHXBPCSSQOKKGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 247-250 °C @ Solvent: Chloroform | CAS Common Chemistry |
| Name | 2,4-Dichloro-7H-pyrrolo[2,3-d]pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.2163 | RDKit |
| Molar Refractivity | 43.02470000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 186.970402456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 188.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3Cl2N3.
