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CAS No. : | 42373-30-8 | MDL No. : | MFCD04038972 |
Formula : | C6H6N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GTPZHMGXKZIHKW-UHFFFAOYSA-N |
M.W : | 122.12 | Pubchem ID : | 2761033 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 34.03 |
TPSA : | 55.98 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.92 cm/s |
Log Po/w (iLOGP) : | 0.59 |
Log Po/w (XLOGP3) : | 0.18 |
Log Po/w (WLOGP) : | 0.48 |
Log Po/w (MLOGP) : | -0.84 |
Log Po/w (SILICOS-IT) : | 0.8 |
Consensus Log Po/w : | 0.24 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.14 |
Solubility : | 8.89 mg/ml ; 0.0728 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.91 |
Solubility : | 14.9 mg/ml ; 0.122 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.57 |
Solubility : | 3.3 mg/ml ; 0.027 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.03 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302-H317 | 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 |
---|---|---|
87% | Stage #1: Heating / reflux Stage #2: With potassium carbonate In hexane |
Example 25C 4-aminonicotinaldehyde A solution of Example 25B (870 mg, 4.2 mmol) in 3N HCl (aq.) (10 mL) was heated to reflux overnight, and extracted three times with diethyl ether. The aqueous layer was adjusted to pH>7 with solid K2CO3 and extracted six times with 20percent isopropanol/chloroform. The combined extracts were dried (Na2SO4), filtered, and concentrated to provide the desired product (450 mg; 87percent). |
40% | for 8 h; Reflux | N-(3-Formylpyridin-4-yl)pivalamide (245 mg, 1.20 mmol) was dissolved in 3 N HCI (2.47 mL) and heated to reflux for 8 h. TLC showed complete consumption of starting material. The mixture was ectracted with diethylether. The aqueous phase was made alkali with K2C03 and extracted with chloroform. The organic layer was dried over MgS04 and concentrated under reduced pressure. The crude was purified by column chromatography to give 4-aminonicotinaldehyde (57 mg, 40 percent). |
40% | for 8 h; Reflux | Step 3: N-(3-Formylpyridin-4-yl)pivalamide (245 mg, 1.20 mmol) was dissolved in 3 N HCl (2.47 mL) and heated to reflux for 8 h. TLC showed complete consumption of starting material. The mixture was extracted with diethylether. The aqueous phase was made alkali with K2CO3 and extracted with chloroform. The organic layer was dried over MgSO4 and concentrated under reduced pressure. The crude was purified by column chromatography to give 4-aminonicotinaldehyde (57 mg, 40percent). |
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