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CAS No. : | 929884-81-1 | MDL No. : | MFCD04114440 |
Formula : | C7H7BrClFN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JUBGLWYEKFVADT-UHFFFAOYSA-N |
M.W : | 253.50 | Pubchem ID : | 53407760 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 52.33 |
TPSA : | 49.87 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.09 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.48 |
Log Po/w (WLOGP) : | 3.09 |
Log Po/w (MLOGP) : | 3.09 |
Log Po/w (SILICOS-IT) : | 2.21 |
Consensus Log Po/w : | 2.17 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.28 |
Solubility : | 0.134 mg/ml ; 0.000527 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.17 |
Solubility : | 0.171 mg/ml ; 0.000673 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.27 |
Solubility : | 0.136 mg/ml ; 0.000537 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.71 |
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 |
---|---|---|
sodium methylate; In methanol; at 50℃; for 24h; | Step 3: Combine the product of Step 2 (1.00 g, 3.9 mmol) and <strong>[4652-27-1]4-methoxy-3-buten-2-one</strong> (0.48 g, 4.7 mmol) in CH3OH (10 ml). Heat to 50 C. and add NaOMe (0.43 g, 7.9 mmol) in CH3OH (5 ml). Heat 24 h, allow to cool, and concentrate. Dissolve in water, adjust to pH 7 with AcOH, and extract with CH2Cl2. Wash with brine, dry (MgSO4), concentrate, and chromatograph on silica to obtain the pyrimidine as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With ammonia In methanol at 5℃; for 96h; | 25.2 Step 2: Dissolve the product of Step 1 (1.85 g, 6.9 mmol) in 7M NH3/CH3OH (20 ml, 140 mmol). Keep at 5° C. 4 days and concentrate to give the amidine hydrochloride as a white solid. |
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