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CAS No. : | 52522-99-3 | MDL No. : | MFCD00090865 |
Formula : | C6H7IN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KNTMOGOYRYYUIE-UHFFFAOYSA-N |
M.W : | 266.04 | Pubchem ID : | 263416 |
Synonyms : |
5-Iodo-2,4-dimethoxypyrimidine
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 47.73 |
TPSA : | 44.24 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.89 cm/s |
Log Po/w (iLOGP) : | 2.33 |
Log Po/w (XLOGP3) : | 1.46 |
Log Po/w (WLOGP) : | 1.1 |
Log Po/w (MLOGP) : | 0.44 |
Log Po/w (SILICOS-IT) : | 1.83 |
Consensus Log Po/w : | 1.43 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.68 |
Solubility : | 0.555 mg/ml ; 0.00209 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.0 |
Solubility : | 2.69 mg/ml ; 0.0101 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.86 |
Solubility : | 0.367 mg/ml ; 0.00138 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.44 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With N-chloro-succinimide; sodium iodide In hexane; chloroform; acetic acid; acetone | The preparation of Compound 52 was performed according to Wada et al, Synthesis (1986), 555. Equimolar amounts of N-chlorosuccinimide (3.1 grams, 23 mmoles) and sodium iodide (3.4 grams, 23 mmoles) were dissolved separately in dry acetone (40 ml) and mixed together at room temperature. The obtained solution was stirred for 10 minutes and the produced sodium chloride precipitate was filtered. The solvent (acetone) was then removed completely under reduced pressure and the resulting residue was dissolved in acetic acid (30 ml) and was thereafter reacted with 2,4-dimethoxypyridine (3.22 grams, 23 mmoles), which was prepared according to Zorbach et al., in "Synthetic Procedures in Nucleic Acid Chemistry" vol. 1, Interscience Publishers, New York, (1968), 83.], at 80 ° C. The reaction mixture was stirred for two hours and then poured into ice-water (100 ml) and extracted with chloroform (3 *30 ml). The combined extractions were successively washed with aqueous saturated sodium carbonate (80 ml), sodium thiosulfate (80 ml) and sodium chloride (80 ml) solution. The organic chloroform layer was dried over sodium sulfate and was concentrated under reduced pressure. The residue was purified by silica gel chromatography, using a mixture of 2:1 chloroform:hexane as element. 4.89 grams (80percent yield) of Compound 52 were obtained. 1H-NMR (in CDCl3): δ=3.96 (3H, s), 4.01 (3H, s), 8.43 (1H, s) ppm. |
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