- InChI
- InChI=1S/C9H12N4O2/c1-4-13-5-10-7-6(13)8(14)12(3)9(15)11(7)2/h5H,4H2,1-3H3
- InChI Key
- RPOQNHMXOPWCEK-UHFFFAOYSA-N
- Formula
- C9H12N4O2
- SMILES
- CCn1cnc2c1c(=O)n(C)c(=O)n2C
- Molecular Weight1
- 208.22
- CAS
- 23043-88-1
- Other Names
-
- 7-Ethyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
- 7-Ethyl-1,3-dimethylxanthine
- 7-Ethyltheophylline
- Ethylteofyllin
- Ethyltheophylline
- NSC 515485
- Theophylline, 7-ethyl-
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| log10WS | -0.76 | Rytting... | |
| logPoct/wat | -0.546 | Crippen Calculated Property | |
| McVol | 150.410 | ml/mol | McGowan Calculated Property |
Similar Compounds
Find more compounds similar to 1H-Purine-2,6-dione, 7-ethyl-3,7-dihydro-1,3-dimethyl-.
Sources
- Crippen Method
- Aqueous and cosolvent solubility data for drug-like organic compounds
- McGowan Method
- NIST Webbook
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