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CAS No. : | 1196157-14-8 | MDL No. : | MFCD13190304 |
Formula : | C7H6BrNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OQUTVBJUSOBKKN-UHFFFAOYSA-N |
M.W : | 200.03 | Pubchem ID : | 71720974 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 42.29 |
TPSA : | 29.96 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) : | -6.31 cm/s |
Log Po/w (iLOGP) : | 1.34 |
Log Po/w (XLOGP3) : | 1.7 |
Log Po/w (WLOGP) : | 1.96 |
Log Po/w (MLOGP) : | 0.89 |
Log Po/w (SILICOS-IT) : | 2.62 |
Consensus Log Po/w : | 1.7 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.53 |
Solubility : | 0.591 mg/ml ; 0.00296 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.94 |
Solubility : | 2.27 mg/ml ; 0.0114 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.22 |
Solubility : | 0.121 mg/ml ; 0.000605 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.58 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
87% | To a solution of a 60% dispersion of NaH in mineral oil (0.29 g, 7.25 mmol) in DME (2 niL) at - 30 C was added a solution of ethyl 2-phosphonoacetate (1.46 mL, 7.29 mmol) in DME (13 mL), and the mixture was stirred at this temperature for 30 min. To this solution was added a solution of <strong>[1196157-14-8]4-bromo-5-methylpyridine-2-carbaldehyde</strong> (64) (1.32 g, 6.60 mmol) in DME (3 mL), and the reaction was stirred at -30 C for 1.5 h and then poured into water (50 mL) and extracted with ethyl acetate. The combined organic layers were washed with an aqueous saturated NH4CI solution and then brine, dried over sodium sulfate, filtered and concentrated in vacuo to give a crude product that was purified by column chromatography (150 mL Si02, ethyl acetate:hexanes 1 :9) to give 65 (1.553 g, 87%) as a colorless crystalline solid: ? NMR (400 MHz, CDCI3) ? 8.41 (s, 1H), 7.59 (d, J= 15.6, 1H), 7.58 (s, 1H), 6.88 (d, J= 15.6, 1H), 4.25 (q, J= 7.2, 2H), 2.38 (s, 3H), 1.31 (t, J= 7.2, 3H); 13C NMR (100.6 MHz, CDC13) ? 166.4, 151.6, 150.8, 141.6, 135.4, 134.7, 127.3, 122.9, 60.6, 19.4, 14.2. |
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