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6-Bromo-4-Chloro-7H-Pyrrolo[2,3-D]Pyrimidine
CAS: 784150-41-0 | C6H3BrClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
784150-41-0
Molecular Formula:
C6H3BrClN3
Molecular Mass:
232.47 g/mol
Names and Synonyms:
6-Bromo-4-Chloro-7H-Pyrrolo[2,3-D]Pyrimidine
7H-Pyrrolo[2,3-d]pyrimidine, 6-bromo-4-chloro-
1H-Pyrrolo[2,3-d]pyrimidine, 6-bromo-4-chloro-
6-Bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine
8-Bromo-6-chloro-7-deazapurine
Identifiers:
SMILES:
Clc1ncnc2[nH]c(Br)cc12
InChI:
InChI=1S/C6H3BrClN3/c7-4-1-3-5(8)9-2-10-6(3)11-4/h1-2H,(H,9,10,11)
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 | 232.47 g/mol | CAS Common Chemistry |
| 232.468 g/mol | RDKit | |
| 230.919886876 g/mol | RDKit | |
| 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 | RDKit |
