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[ CAS No. 96424-68-9 ] {[proInfo.proName]}

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Chemical Structure| 96424-68-9
Chemical Structure| 96424-68-9
Structure of 96424-68-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 96424-68-9 ]

CAS No. :96424-68-9 MDL No. :MFCD04039344
Formula : C5H3BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :GOHBBINNYAWQGO-UHFFFAOYSA-N
M.W : 192.44 Pubchem ID :7016326
Synonyms :

Calculated chemistry of [ 96424-68-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.95
TPSA : 12.89 ?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) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 2.17
Log Po/w (WLOGP) : 2.5
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 2.76
Consensus Log Po/w : 2.23

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.213 mg/ml ; 0.00111 mol/l
Class : Soluble
Log S (Ali) : -2.07
Solubility : 1.62 mg/ml ; 0.00844 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.0614 mg/ml ; 0.000319 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 96424-68-9 ]

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

Application In Synthesis of [ 96424-68-9 ]

* 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.

  • Downstream synthetic route of [ 96424-68-9 ]

[ 96424-68-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 96424-68-9 ]
  • [ 1072951-54-2 ]
  • 2',3,6'-trichloro-2,4'-bipyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
74% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In 1,2-dimethoxyethane; water; at 90℃; for 2h;Inert atmosphere; Example 29.N-(3-chloro-6?-(S-( i-methyl-i H-pyrazol-4-yl)- 1 H-benzo[d}imidazol- l-yl)-[2,4?- bipyridinj-2?-yl)cyclopropanesulfonamidea) 2?,3,6?-Trichloro-2,4?-bipyridine A solution of <strong>[1072951-54-2](2,6-dichloropyridin-4-yl)boronic acid</strong> (0.76 g, 4 mmol) in 1,2- dimethoxyethane (15 ml) was degassed by N2 bubbling for 5 mm. 2-Bromo-3-chloro- pyridine (0.7 g, 3.63 mmol, 1.2 eq) was added and the mixture was degassed for another 5 mm. Pd(dppf)C12 (0.3 g, 0.36 mmol, 0.1 eq) and aqueous sodium carbonate (1.15 g,10.9 mmol, 3 eq) were added sequentially using the procedure of Intermediate Example1 and then heated at 90 C for 2 h. The reaction mixture was then quenched and extracted as in Intermediate Example 1. The solvent was distilled off to afford the crude residue which was purified by column chromatography (60-120 silica gel, 10 % ethyl acetate in hexane) to afford the title product in 74 % yield (0.7 g). ?H NMR (300 MHz,CDC13): oe 8.63 (dd, 1H),7.86 (m, III), 7.68 (s, 2H), 7.37 (dd, 1H).
  • 2
  • [ 96424-68-9 ]
  • [ 15016-42-9 ]
  • 3-chloro-2-(2-vinylphenyl)pyridine [ No CAS ]
  • 3
  • [ 96424-68-9 ]
  • [ 15016-42-9 ]
  • 1-chloro-7-methyl-6H-pyrido[2,1-a]isoquinolin-6-one [ No CAS ]
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