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Molecule
8-Chlorotheophylline
CAS: 85-18-7 · C7H7ClN4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85-18-7
- Molecular Formula
- C7H7ClN4O2
- Molecular Mass
- 214.61 g/mol
Identifiers
CAS Registry Number
85-18-7
SMILES
Cn1c(=O)c2nc(Cl)[nH]c2n(C)c1=O
InChI Key
RYIGNEOBDRVTHA-UHFFFAOYSA-N
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)
Names and Synonyms
- 8-Chlorotheophylline Systematic Name
- 1H-Purine-2,6-dione, 8-chloro-3,9-dihydro-1,3-dimethyl- Synonym
- Theophylline, 8-chloro- Synonym
- 1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl- Synonym
- 8-Chloro-3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione Synonym
- 8-Chlorotheophylline Synonym
- 1,3-Dimethyl-8-chloroxanthine Synonym
- 8-Chloro-1,3-dimethylxanthine Synonym
- NSC 6113 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.61 g/mol | CAS Common Chemistry |
| 214.612 g/mol | RDKit | |
| 214.609 g/mol | chempirical lib | |
| 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 |
| 3 | 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 |
| -0.3863 | RDKit | |
| Molar Refractivity | 51.58570000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 214.025753144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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20
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 = 214.61 g/mol. Edit any field — others recompute live.
