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4-Chloro-7H-Pyrrolo[2,3-D]Pyrimidine
CAS: 3680-69-1 | C6H4ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3680-69-1
Molecular Formula:
C6H4ClN3
Molecular Weight:
153.572 g/mol
Names and Synonyms:
4-Chloro-7H-Pyrrolo[2,3-D]Pyrimidine
4-Chloro-1H-pyrrolo[2,3-d]pyrimidine
6-Chloro-7-deazapurine
NSC 64952
4-Chloropyrrolo[2,3-d]pyrimidine
4-Chloro-7H-pyrrolo[2,3-d]pyrimidine
1H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-
7H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-
Identifiers:
SMILES:
Clc1nc[nH]c2nccc1-2
InChI:
InChI=1S/C6H4ClN3/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H,8,9,10)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.57 g/mol | Legacy Database |
| cas-canonical-smile | ClC1=NC=NC=2NC=CC12 | Legacy Database | |
| cas-inchi | InChI=1S/C6H4ClN3/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H,8,9,10) | Legacy Database | |
| cas-inchi-key | InChIKey=BPTCCCTWWAUJRK-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 188 °C (decomp) @ Solvent: Water | Legacy Database | |
| cas-name | 4-Chloro-7H-pyrrolo[2,3-d]pyrimidine | Legacy Database | |
| LogP | 1.5629 | RDKit | |
| Molecular | Molecular Weight | 153.572 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.009374808 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 41.57 Ų | RDKit |
| Molar | Molar Refractivity | 38.014700000000005 | RDKit |
