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CAS No. : | 873443-66-4 | MDL No. : | MFCD18258872 |
Formula : | C13H8Cl2N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HDFNZYMPHSNNQC-UHFFFAOYSA-N |
M.W : | 263.12 | Pubchem ID : | 57355004 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.08 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 69.37 |
TPSA : | 36.68 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.72 cm/s |
Log Po/w (iLOGP) : | 2.52 |
Log Po/w (XLOGP3) : | 4.48 |
Log Po/w (WLOGP) : | 4.24 |
Log Po/w (MLOGP) : | 2.73 |
Log Po/w (SILICOS-IT) : | 4.7 |
Consensus Log Po/w : | 3.73 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.75 |
Solubility : | 0.00468 mg/ml ; 0.0000178 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.97 |
Solubility : | 0.00282 mg/ml ; 0.0000107 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.25 |
Solubility : | 0.000148 mg/ml ; 0.000000562 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.27 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
83.3% | at 135℃; for 10 h; Heating in Parr bottle | Example 9; This example illustrates a process for preparing 3-cyano-2,6-dichloro-4-(2-methylphenyl)pyridine (Fig. VIII, Scheme I) A mixture of 40.00 g (131.0 mmol) of the appropriate pyridinium zwitter ion (prepared according to Example 5, 6 or 7) and 50.0 mL (82.3 g, 536 mmol) of phosphorus oxychloride was heated in a 300-mL Parr bottle at 135° C. for 10 hours. The reaction mixture was cooled to 25° C. and diluted with 75 mL of methylene chloride. The solution was transferred onto 350 g of ice. Additional methylene chloride (25 mL) was used to aid the transfer. The resulting mixture was stirred for 1 hour. The layers were separated, and the aqueous layer was extracted twice with 25 mL of methylene chloride and twice with 50 mL of toluene. The extracts were combined, dried (5.0 g Na2SO4), and filtered through 15 g of Filtrol.(R). on a 60-mL coarse sintered glass funnel. The flask and the solid were washed with 50 mL of toluene. The combined mother liquors were concentrated to afford 28.70 g (83.3percent) of 3-cyano-2,6-dichloro-4-(2-methylphenyl)pyridine as a near colorless solid (LC assay 100.7 wt percent). An analytical sample was prepared by recrystallization from isopropanol and revealed: m.p. 129-131° C.; 1H NMR (CDCl3) δ 7.43 (dt, J=1.5 Hz, J=7 Hz, 1H), 7.37-7.31 (m, 2 H), 7.33 (s, 1H), 7.18 (dd, J=1.5 Hz, 8 Hz, 1H), 2.25 (s, 3H); 13C NMR (CDCl3) δ 159.1, 153.9, 153.3, 135.3, 134.1, 131.3, 130.7, 128.8, 126.7, 124.5, 113.7, 110.3, 20.0; IR (KBr) 3087, 2227, 1603, 1569, 1520, 1340 cm-1. Analytically calculated for C13H8C12N2: C, 59.34; H, 3.06; N, 10.65; Cl, 26.95. Found: C, 59.00; H, 3.05; N, 10.64; Cl, 27.76. |
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