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[ CAS No. 62068-78-4 ] {[proInfo.proName]}

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Chemical Structure| 62068-78-4
Chemical Structure| 62068-78-4
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Product Details of [ 62068-78-4 ]

CAS No. :62068-78-4 MDL No. :MFCD03230010
Formula : C6H4Cl2N2O Boiling Point : -
Linear Structure Formula :- InChI Key :TZQZNPXAAMVOKE-UHFFFAOYSA-N
M.W : 191.02 Pubchem ID :22142778
Synonyms :

Calculated chemistry of [ 62068-78-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.35
TPSA : 55.98 Ų

Pharmacokinetics

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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.03
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.49
Log Po/w (MLOGP) : 0.79
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.758 mg/ml ; 0.00397 mol/l
Class : Soluble
Log S (Ali) : -2.44
Solubility : 0.695 mg/ml ; 0.00364 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.27 mg/ml ; 0.00142 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 62068-78-4 ]

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:

Application In Synthesis of [ 62068-78-4 ]

* 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.

  • Upstream synthesis route of [ 62068-78-4 ]
  • Downstream synthetic route of [ 62068-78-4 ]

[ 62068-78-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 40381-90-6 ]
  • [ 62068-78-4 ]
YieldReaction ConditionsOperation in experiment
73% at 90℃; for 1 h; To 2,6-dichloronicotinonitrile 1 (1.73 g, 10 mmol) was added cone H2SO4 (10 mL) and water (2 mL). The mixture was heated to 90°C and stirred for 1 h. After cooling to room temperature, the solution was poured into ice-cold water, then adjusted to PH = 8 with ammonia water. The precipitate was filtered, washed with water (20 mL) and dried under vacuum to afford the title compound as an brown solid (1.4 g, 73percent). MS (ESI): m/z = 191.1 [M+H]+.
73% With sulfuric acid In water at 90℃; for 1 h; The compound 2,6-dichloro-nicotinonitrile 1a (1.73 g, 10 mmol), concentrated sulfuric acid (10 mL) and water (2 mL) were mixed,Heated to 90 ° C and stirred for 1 hour. The mixture was cooled to room temperature and the reaction mixture was poured into an ice-water bath and the pH was adjusted to 8 with aqueous ammonia. TooThe filter cake was washed with water and dried to give the desired product 2,6-dichloroacidamide 1b (1.4 g, solid) in 73percent yield
Reference: [1] Patent: WO2015/48662, 2015, A2, . Location in patent: Page/Page column 37
[2] Patent: CN107226805, 2017, A, . Location in patent: Paragraph 0097; 0098; 0099; 0100; 0101
  • 2
  • [ 58584-83-1 ]
  • [ 62068-78-4 ]
Reference: [1] European Journal of Organic Chemistry, 2012, # 35, p. 6940 - 6952
  • 3
  • [ 62068-78-4 ]
  • [ 40381-90-6 ]
Reference: [1] European Journal of Organic Chemistry, 2012, # 35, p. 6940 - 6952
  • 4
  • [ 62068-78-4 ]
  • [ 121643-46-7 ]
Reference: [1] Patent: US2002/156087, 2002, A1,
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