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Molecule
6-Bromo-4-Chloro-7H-Pyrrolo[2,3-D]Pyrimidine
CAS: 784150-41-0 · C6H3BrClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 784150-41-0
- Molecular Formula
- C6H3BrClN3
- Molecular Mass
- 232.47 g/mol
Identifiers
CAS Registry Number
784150-41-0
SMILES
Clc1ncnc2[nH]c(Br)cc12
InChI Key
NJPXMLQSSKQIJH-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrClN3/c7-4-1-3-5(8)9-2-10-6(3)11-4/h1-2H,(H,9,10,11)
Names and Synonyms
- 6-Bromo-4-Chloro-7H-Pyrrolo[2,3-D]Pyrimidine Systematic Name
- 7H-Pyrrolo[2,3-d]pyrimidine, 6-bromo-4-chloro- Synonym
- 1H-Pyrrolo[2,3-d]pyrimidine, 6-bromo-4-chloro- Synonym
- 6-Bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine Synonym
- 8-Bromo-6-chloro-7-deazapurine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.47 g/mol | CAS Common Chemistry |
| 232.468 g/mol | RDKit | |
| 233.473 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=NC=2NC(Br)=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrClN3/c7-4-1-3-5(8)9-2-10-6(3)11-4/h1-2H,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=NJPXMLQSSKQIJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-4-chloro-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 | 2 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | 2.3738 | RDKit |
| Molar Refractivity | 46.59870000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 230.919886876 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 |
|---|
200 ppm
180
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0 ppm
| 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 = 232.47 g/mol. Edit any field — others recompute live.
