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[ CAS No. 78607-32-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 78607-32-6
Chemical Structure| 78607-32-6
Structure of 78607-32-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 78607-32-6 ]

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Product Details of [ 78607-32-6 ]

CAS No. :78607-32-6 MDL No. :MFCD00204157
Formula : C5H4Cl2N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :OLZPJUVEGSNIJL-UHFFFAOYSA-N
M.W : 163.00 Pubchem ID :2799999
Synonyms :

Calculated chemistry of [ 78607-32-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.66
TPSA : 38.91 ?2

Pharmacokinetics

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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 1.65

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.542 mg/ml ; 0.00333 mol/l
Class : Soluble
Log S (Ali) : -2.24
Solubility : 0.946 mg/ml ; 0.00581 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.89
Solubility : 0.211 mg/ml ; 0.00129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 78607-32-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 78607-32-6 ]

* 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.

  • Downstream synthetic route of [ 78607-32-6 ]

[ 78607-32-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 78607-32-6 ]
  • [ 1897-41-2 ]
  • [ 1416422-14-4 ]
YieldReaction ConditionsOperation in experiment
2.21 g With sodium hydroxide; In N,N-dimethyl-formamide; at 20℃; for 5h; 0.60g (0.015 mol) of sodium hydroxide was added to a solution of 1.22g(0.0075 mol) of 2,5-dichloropyridin-3-amine in 40 mL of DMF, followed by addition of 2g (0.0075 mol) of <strong>[1897-41-2]2,3,5,6-<strong>[1897-41-2]tetrachloroterephthalonitrile</strong></strong> under stirring,the mixture was stirred for 5 h after addition at room temperature. After the reaction was over by Thin-Layer Chromatographymonitoring, the reaction mixture was poured into water and extracted with ethyl acetate, the organic phasewas washed with water and saturated brine, dried over anhydrous magnesium sulfate, filtered and then concentratedunder reduced pressure. The residue was purified through silica column (ethyl acetate/petroleum ether (boiling pointrange 60-90°C) = 1:3, as an eluent) to give 2.21 g of compound C-118 as yellow solid, m.p. 202-204°C.[0129] 1H-NMR (300MHz, internal standard TMS, solvent CDCl3) delta(ppm): 7.36(d, J=2.4Hz, 1H, Py-4-1H), 7.97(d,J=2.4Hz, 1H, Py-5-1 H), 8.89(br, 1H, NH).
2.21 g With sodium hydroxide; In N,N-dimethyl-formamide; at 20℃; for 5h; 0.60 g (0.015 mol) of sodium hydroxide was added to a solution of 1.22 g (0.0075 mol) of 2,5-dichloropyridin-3-amine in 40 mL of DMF, followed by addition of 2 g (0.0075 mol) of <strong>[1897-41-2]2,3,5,6-<strong>[1897-41-2]tetrachloroterephthalonitrile</strong></strong> under stirring, the mixture was stirred for 5 h after addition at room temperature. After the reaction was over by Thin-Layer Chromatography monitoring, the reaction mixture was poured into water and extracted with ethyl acetate, the organic phase was washed with water and saturated brine, dried over anhydrous magnesium sulfate, filtered and then concentrated under reduced pressure. The residue was purified through silica column (ethyl acetate/petroleum ether (boiling point range 60-90° C.)=1:3, as an eluent) to give 2.21 g of compound C-118 as yellow solid, m.p. 202-204° C. [0194] 1H-NMR (300 MHz, internal standard TMS, solvent CDCl3) delta (ppm): 7.36 (d, J=2.4 Hz, 1H, Py-4-1H), 7.97 (d, J=2.4 Hz, 1H, Py-5-1H), 8.89 (br, 1H, NH).
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