3-Methylxanthine - CAS 1076-22-8
Catalog: |
BB002109 |
Product Name: |
3-Methylxanthine |
CAS: |
1076-22-8 |
Synonyms: |
3-methyl-7H-purine-2,6-dione |
IUPAC Name: | 3-methyl-7H-purine-2,6-dione |
Description: | An impurity of Dyphylline which belongs to a class of drugs known as xanthines and is used for reelieving breathing problems caused by bronchial asthma, chronic bronchitis, or emphysema. |
Molecular Weight: | 166.14 |
Molecular Formula: | C6H6N4O2 |
Canonical SMILES: | CN1C2=C(C(=O)NC1=O)NC=N2 |
InChI: | InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) |
InChI Key: | GMSNIKWWOQHZGF-UHFFFAOYSA-N |
Boiling Point: | 322.4 °C at 760 mmHg |
Melting Point: | > 300 °C |
Purity: | > 95 % |
Density: | 1.539 g/cm3 |
Solubility: | 8394 mg/L at 25 °C (est) |
Appearance: | Solid |
MDL: | MFCD00005580 |
LogP: | -1.05010 |
GHS Hazard Statement: | H302 (98.11%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P312, P330, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
23571415 | 20130601 | Structure-based identification of OATP1B1/3 inhibitors | Molecular pharmacology |
22981724 | 20121121 | Effect of decursin on the pharmacokinetics of theophylline and its metabolites in rats | Journal of ethnopharmacology |
22771369 | 20121001 | Effect of decursinol angelate on the pharmacokinetics of theophylline and its metabolites in rats | Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association |
22365533 | 20120315 | Development and validation of a sensitive LC-MS/MS method for the simultaneous quantitation of theophylline and its metabolites in rat plasma | Journal of chromatography. B, Analytical technologies in the biomedical and life sciences |
21917919 | 20111111 | The role of transmembrane segment TM3 in the xanthine permease XanQ of Escherichia coli | The Journal of biological chemistry |
Complexity: | 242 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 166.04907545 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 166.04907545 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 78.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.7 |
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