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[ CAS No. 7321-93-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 7321-93-9
Chemical Structure| 7321-93-9
Chemical Structure| 7321-93-9
Structure of 7321-93-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7321-93-9 ]

CAS No. :7321-93-9 MDL No. :MFCD00234054
Formula : C5H4Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :FBGVTWONYOCYGA-UHFFFAOYSA-N
M.W : 163.01 Pubchem ID :595729
Synonyms :

Calculated chemistry of [ 7321-93-9 ]

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 Ų

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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.575 mg/ml ; 0.00353 mol/l
Class : Soluble
Log S (Ali) : -2.19
Solubility : 1.04 mg/ml ; 0.00639 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 : 1.8

Safety of [ 7321-93-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7321-93-9 ]

* 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 [ 7321-93-9 ]
  • Downstream synthetic route of [ 7321-93-9 ]

[ 7321-93-9 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 7321-93-9 ]
  • [ 55934-01-5 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
  • 2
  • [ 70593-57-6 ]
  • [ 7321-93-9 ]
YieldReaction ConditionsOperation in experiment
73% With sodium hydroxide; water; bromine In 1,4-dioxane at 0 - 25℃; for 18 h; NaOH (6.60 g, 165 mmol) was dissolved in H2O (31 mL) and cooled in an ice bath.
Bromine (2.08 mL, 40.6 mmol) was added dropwise and the yellow solution was stirred for 15 min. 4,6-Dichloro-nicotinamide (7.27 g, 38.1 mmol) in 1,4-dioxane (21 mL) was added dropwise to the bromine solution over 30 min.
The reaction was allowed to warm slowly to 25° C. over 18 h.
The volatiles were removed in vacuo and the resultant solution was diluted with brine and poured into EtOAc.
The aqueous phase was separated and extracted twice with EtOAc.
The organic layers were combined, dried (Na2SO4), decanted and concentrated to afford an orange oil.
The resultant oil was purified on a 100 g SiO2 flash chromatography cartridge with 25 percent EtOAc-hexanes to afford 4,6-dichloro-pyridin-3-ylamine as a tan solid (4.54 g, 73percent).
30percent Aqueous H2O2 solution (29 mL) was cooled in an ice bath.
Reference: [1] Patent: US2006/217417, 2006, A1, . Location in patent: Page/Page column 13
  • 3
  • [ 73027-79-9 ]
  • [ 7321-93-9 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
[2] Patent: WO2015/103355, 2015, A1,
  • 4
  • [ 65973-52-6 ]
  • [ 7321-93-9 ]
Reference: [1] Patent: WO2015/103355, 2015, A1,
  • 5
  • [ 166526-03-0 ]
  • [ 7321-93-9 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
  • 6
  • [ 40296-46-6 ]
  • [ 7321-93-9 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
  • 7
  • [ 6975-44-6 ]
  • [ 7321-93-9 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
  • 8
  • [ 7321-93-9 ]
  • [ 405230-82-2 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
  • 9
  • [ 7321-93-9 ]
  • [ 28443-69-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
  • 10
  • [ 7321-93-9 ]
  • [ 4487-56-3 ]
YieldReaction ConditionsOperation in experiment
77% With sulfuric acid; dihydrogen peroxide In water at 0 - 25℃; for 18 h; Fuming H2SO4 (13 mL) was added dropwise to the stirred vessel.
In a separate flask, concentrated H2SO4 was added to 4,6-dichloro-pyridin-3-ylamine (4.54 g, 27.9 mmol) and stirred until complete dissolution occurred.
The amine solution was then added to the H2O2/fuming H2SO4 solution, dropwise.
The reaction was allowed to warm to 25° C. over 18 h.
The yellow solution was poured over ice and neutralized by the slow addition of solid NaHCO3.
The resultant aqueous solution was extracted three times with EtOAc and the combined organic layers were dried (Na2SO4), decanted and concentrated to afford 2,4-dichloro-5-nitro-pyridine as a yellow solid (4.13 g, 77percent).
Reference: [1] Patent: US2006/217417, 2006, A1, . Location in patent: Page/Page column 13
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