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[ CAS No. 1073062-59-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1073062-59-5
Chemical Structure| 1073062-59-5
Chemical Structure| 1073062-59-5
Structure of 1073062-59-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1073062-59-5 ]

CAS No. :1073062-59-5 MDL No. :MFCD25562933
Formula : C21H13Br2N3 Boiling Point : -
Linear Structure Formula :- InChI Key :DRQMSTXYCLCAHO-UHFFFAOYSA-N
M.W : 467.16 Pubchem ID :58382615
Synonyms :

Calculated chemistry of [ 1073062-59-5 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 111.53
TPSA : 38.67 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.4
Log Po/w (XLOGP3) : 6.34
Log Po/w (WLOGP) : 6.4
Log Po/w (MLOGP) : 4.89
Log Po/w (SILICOS-IT) : 6.28
Consensus Log Po/w : 5.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -7.22
Solubility : 0.0000284 mg/ml ; 0.0000000609 mol/l
Class : Poorly soluble
Log S (Ali) : -6.94
Solubility : 0.0000534 mg/ml ; 0.000000114 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.39
Solubility : 0.0000000189 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.65

Safety of [ 1073062-59-5 ]

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

Application In Synthesis of [ 1073062-59-5 ]

* 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 [ 1073062-59-5 ]
  • Downstream synthetic route of [ 1073062-59-5 ]

[ 1073062-59-5 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 1670-14-0 ]
  • [ 1073062-59-5 ]
YieldReaction ConditionsOperation in experiment
80% With sodium hydroxide In ethanol for 12 h; Reflux Compound 2-1 (0.2 g, 0.59 mmol), benzamidine hydrochloride (0.2 g, 1.3 mmol) and NaOH (0.05 g, 1.3 mmol) were added to ethanol (2 ml) and refluxed for 12 hours. Washed with water and ethanol to obtain Compound 2-2 (0.2 g, 80percent).
Reference: [1] Patent: KR2017/79348, 2017, A, . Location in patent: Paragraph 0067; 0072-0075
  • 2
  • [ 19752-57-9 ]
  • [ 1073062-59-5 ]
YieldReaction ConditionsOperation in experiment
63% With palladium diacetate; potassium carbonate; [5-(diphenylphosphanyl)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphane In water; toluene for 12 h; Reflux; Inert atmosphere In 500mL three-neck flask, was added 4,6-diphenyl-triazin-2-boronic acid pinacol ester (17.3g, 0.05mol), 3,5- dibromo iodobenzene (20.0g, 0.055mol), palladium acetate (0.22g, 0.001mol), 4,5- bis diphenylphosphino 9,9-dimethyl xanthene (0.58g, 0.001mol), potassium carbonate (16.5g, 0.12mol), toluene (160 mL of) , deionized water (50 mL), under nitrogen, warmed to reflux, the reaction incubated 12h, reduced to 25 , liquid separation, 150 mL toluene and the organic phase was extracted once, and the combined organic phase was stripped of solvent, the resulting crude product through silica gel column chromatography purification by volume eluent petroleum ether: ethyl acetate = 2: 1, to give 2,4-diphenyl-6- (3,5-dibromophenyl) triazine 14.7g, 63percent yield
Reference: [1] Patent: CN105153193, 2017, B, . Location in patent: Paragraph 0067; 0069
  • 3
  • [ 3842-55-5 ]
  • [ 1073062-59-5 ]
Reference: [1] Patent: JP2017/197482, 2017, A, . Location in patent: Paragraph 0204
  • 4
  • [ 100-47-0 ]
  • [ 1073062-59-5 ]
Reference: [1] Patent: EP2468731, 2012, A1,
[2] Patent: EP2778160, 2014, A1,
  • 5
  • [ 23950-59-6 ]
  • [ 1073062-59-5 ]
Reference: [1] Patent: EP2468731, 2012, A1,
[2] Patent: EP2778160, 2014, A1,
  • 6
  • [ 56990-02-4 ]
  • [ 1073062-59-5 ]
Reference: [1] Patent: KR2017/79348, 2017, A,
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