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8-Chlorotheophylline
CAS: 85-18-7 | C7H7ClN4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-18-7
Molecular Formula:
C7H7ClN4O2
Molecular Mass:
214.61 g/mol
Names and Synonyms:
8-Chlorotheophylline
1H-Purine-2,6-dione, 8-chloro-3,9-dihydro-1,3-dimethyl-
Theophylline, 8-chloro-
1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-
8-Chloro-3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione
8-Chlorotheophylline
1,3-Dimethyl-8-chloroxanthine
8-Chloro-1,3-dimethylxanthine
NSC 6113
Identifiers:
SMILES:
Cn1c(=O)c2nc(Cl)[nH]c2n(C)c1=O
InChI:
InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
Key Properties
Melting Point
290 °C (decomp)
CAS Common Chemistry
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 | 214.61 g/mol | CAS Common Chemistry |
| 214.612 g/mol | RDKit | |
| 214.025753144 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2NC(Cl)=NC2N(C(=O)N1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=RYIGNEOBDRVTHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 290 °C (decomp) | CAS Common Chemistry |
| Name | 8-Chlorotheophylline | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.68 Ų | RDKit |
| LogP | -0.3863000000000001 | RDKit |
| Molar Refractivity | 51.58570000000001 | RDKit |
