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[ CAS No. 1588769-34-9 ] {[proInfo.proName]}

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Chemical Structure| 1588769-34-9
Chemical Structure| 1588769-34-9
Structure of 1588769-34-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1588769-34-9 ]

CAS No. :1588769-34-9 MDL No. :MFCD18250334
Formula : C6H6BN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RGVGNPCIAUFRFE-UHFFFAOYSA-N
M.W : 162.94 Pubchem ID :67075846
Synonyms :

Calculated chemistry of [ 1588769-34-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.81
TPSA : 70.65 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.35
Log Po/w (WLOGP) : -1.59
Log Po/w (MLOGP) : -0.71
Log Po/w (SILICOS-IT) : -2.11
Consensus Log Po/w : -0.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.12
Solubility : 12.4 mg/ml ; 0.0761 mol/l
Class : Very soluble
Log S (Ali) : -0.67
Solubility : 34.7 mg/ml ; 0.213 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.59
Solubility : 41.5 mg/ml ; 0.255 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 1588769-34-9 ]

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

Application In Synthesis of [ 1588769-34-9 ]

* 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 [ 1588769-34-9 ]

[ 1588769-34-9 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 1552266-49-5 ]
  • [ 1588769-34-9 ]
  • [ 1552266-76-8 ]
  • 2
  • [ 1110641-70-7 ]
  • [ 1588769-34-9 ]
  • [ 1236325-03-3 ]
  • 3
  • [ 356560-80-0 ]
  • [ 150-46-9 ]
  • [ 1588769-34-9 ]
YieldReaction ConditionsOperation in experiment
14.5 g In a 1 L three-neck round bottom flask 23.6 g of the compound C-2 was added, 450 mL of anhydrous tetrahydrofuran was added, the mixture was stirred under an argon atmosphere, and the temperature of the mixture was lowered to -78 C. 47.7 mL of 2.5M n-butyllithium was slowly added dropwise, and the mixture was stirred at the same temperature for 1 hour. Then, 20 mL of triethyl borate was added thereto, and the mixture was stirred at room temperature for 8 hours. Water was added, and the mixture was extracted with ethyl acetate. The organic layer was separated and concentrated under reduced pressure. The material formed by concentration was dissolved in dichloromethane and precipitated with hexane to give 14.5 g of the title compound.
  • 4
  • [ 1072-97-5 ]
  • [ 1588769-34-9 ]
  • 5
  • N-(5-bromopyrid-2-yl)formamidoxime [ No CAS ]
  • [ 1588769-34-9 ]
  • 6
  • [ 626-05-1 ]
  • [ 1588769-34-9 ]
  • C11H7BrN4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
15 g With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In ethanol; toluene; at 80℃; for 6h;Inert atmosphere; A 2L three-neck round bottom flask was charged with 14.5 g of Intermediate C-4, 21 g of 2,6-dibromopyridine, 600 mL of toluene,Ethanol (200 mL) was added and the mixture was stirred under argon atmosphere.To this mixed solution, 2.1 g of tetrakis (triphenylphosphine) palladium (0) 24.6 g of potassium carbonate was added, and the mixture was stirred at 80 C .After stirring for 6 hours, water was added and the reaction solution was separated into layers. The organic layer was dehydrated and concentrated under reduced pressure to remove the solvent.The material formed by concentration was subjected to column separation using ethyl acetate and hexane to obtain 15 g of the title compound.
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