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CAS No. : | 29914-81-6 | MDL No. : | MFCD00623252 |
Formula : | C20H14N4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DNYDWFIQGPJANT-UHFFFAOYSA-N |
M.W : | 310.35 | Pubchem ID : | 280940 |
Synonyms : |
|
Num. heavy atoms : | 24 |
Num. arom. heavy atoms : | 24 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 96.62 |
TPSA : | 57.36 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.02 cm/s |
Log Po/w (iLOGP) : | 1.97 |
Log Po/w (XLOGP3) : | 4.47 |
Log Po/w (WLOGP) : | 4.77 |
Log Po/w (MLOGP) : | 3.64 |
Log Po/w (SILICOS-IT) : | 5.03 |
Consensus Log Po/w : | 3.97 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.19 |
Solubility : | 0.00201 mg/ml ; 0.00000648 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.39 |
Solubility : | 0.00125 mg/ml ; 0.00000403 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -8.44 |
Solubility : | 0.00000112 mg/ml ; 0.0000000036 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.1 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
57% | at 190℃; for 24 h; | Isophthalic acid (1.130 g, 6.8 mmol) and 1,2-diaminobenzene (1.417 g, 13.1 mmol) were dissolved in 20 mL of polyphosphoric acid. The stirred mixture was maintained at 190 °C for 24 h. The solution was allowed to cool at room temperature (20 – 25 °C) and slowly stirred in 50 mL of ice. The reaction mixture was neutralized with NaOH and the precipitate was filtered out and washed with cold water. The solid was recrystallized from methanol to yield a white-off solid (1.06 g, yield 57percent, mp 183-186 °C). 1H NMR (DMSO-d6, 400 MHz): 13.16 (s, 2H, Hc), 9.06 (t, 4Jf-d = 1.6 Hz, 1H, Hf), 8.26 (dd, 4Jd-f = 1.6 Hz, 3Jd-e = 7.8 Hz, 2H, Hd), 7.74 (t, 3Je-d = 7.8 Hz, 1H, He), 7.69 (bs, 2H, Hb’), 7.58 (bs, 2H, Hb), 7.24 (d, 3Ja-b = 4.3 Hz, 4H, HaHa’). 13C NMR (DMSO-d6, 100 MHz): 125.3 (Cf), 128.0 (Cd), 130.2 (Ce), 119.5-112.1 (Cb), 123.3-122.4 (Ca). HRMS-ESI (m/z): calcd for [BBB+H]+ C20H15N4, 311.1291; found, 311.1294 (error: 1 ppm). |
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