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[ CAS No. 269410-19-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 269410-19-7
Chemical Structure| 269410-19-7
Structure of 269410-19-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 269410-19-7 ]

CAS No. :269410-19-7 MDL No. :MFCD22415373
Formula : C20H23BO3 Boiling Point : -
Linear Structure Formula :- InChI Key :HWNFSCIHGJQRHT-UHFFFAOYSA-N
M.W : 322.21 Pubchem ID :21923958
Synonyms :

Calculated chemistry of [ 269410-19-7 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.35
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 98.55
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.22
Log Po/w (WLOGP) : 3.86
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 3.88
Consensus Log Po/w : 2.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.67
Solubility : 0.00692 mg/ml ; 0.0000215 mol/l
Class : Moderately soluble
Log S (Ali) : -4.68
Solubility : 0.00679 mg/ml ; 0.0000211 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.83
Solubility : 0.000048 mg/ml ; 0.000000149 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.16

Safety of [ 269410-19-7 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 269410-19-7 ]

* 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 [ 269410-19-7 ]

[ 269410-19-7 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 5731-01-1 ]
  • [ 25015-63-8 ]
  • [ 269410-19-7 ]
YieldReaction ConditionsOperation in experiment
[00401] In a reaction tube under nitrogen, a mixture of PdCl2(dppf)CH2Cl2 (21 mg; 0.026 mmol) and triethylamine (0.34 ml; 2.44 mmol) in dioxane (2.5 ml; dried over 4 A sieves) was sealed and stirred at 80 C. overnight (18 h). After cooling to room temperature, HB(pin) (0.19 ml; 1.31 mmol) was added followed by 4-acetyl-4'-bromobiphenyl (240 mg; 0.872 mmol) in dioxane (2.5 ml; dried over 4 A sieves) the reaction mixture was stirred at 80 C. GC analysis after 2 days showed the desired borate compound at 17.3 minutes.
  • 2
  • [ 269410-19-7 ]
  • [ 1040424-40-5 ]
  • [ 1040424-62-1 ]
YieldReaction ConditionsOperation in experiment
74% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In tetrahydrofuran; water Reflux;
  • 3
  • [ 5731-01-1 ]
  • [ 73183-34-3 ]
  • [ 269410-19-7 ]
  • 5
  • [ 17865-11-1 ]
  • [ 269410-19-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: diethyl ether / 20 °C / Inert atmosphere; Molecular sieve 2: [bis(trifluoromethanesulfonyl)imidate](triphenylphosphine)gold(I) / acetonitrile / 8 h / -78 - 20 °C / Inert atmosphere; Irradiation
  • 6
  • [ 76-09-5 ]
  • [ 269410-19-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: diethyl ether / 20 °C / Inert atmosphere; Molecular sieve 2: [bis(trifluoromethanesulfonyl)imidate](triphenylphosphine)gold(I) / acetonitrile / 8 h / -78 - 20 °C / Inert atmosphere; Irradiation
  • 7
  • [ 5748-38-9 ]
  • [ 73183-34-3 ]
  • [ 269410-19-7 ]
YieldReaction ConditionsOperation in experiment
16% Stage #1: 4-acetyl-4'-methylbiphenyl With tert.-butylnitrite; N-hydroxyphthalimide; lithium bromide In acetonitrile at 80℃; for 24h; Inert atmosphere; Schlenk technique; Molecular sieve; Sealed tube; Stage #2: bis(pinacol)diborane With isonicotinate tert-butyl ester at 110℃; for 15h; Inert atmosphere; Schlenk technique; Sealed tube;
  • 8
  • [ 99-92-3 ]
  • [ 269410-19-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: isopentyl nitrite / ethanol; water / 1 h / -20 - 20 °C / Inert atmosphere 2: (triphenylphosphine)gold(I) chloride / acetonitrile / 2 h / 20 °C / Inert atmosphere; Irradiation; Glovebox
  • 9
  • [ 624-38-4 ]
  • [ 269410-19-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: TurboGrignard / tetrahydrofuran / 3 h / 20 °C / Inert atmosphere 2.1: isopropylmagnesium chloride / tetrahydrofuran / 0.5 h / 0 °C / Inert atmosphere 2.2: 12 h / 20 °C / Inert atmosphere 2.3: 8 h / Inert atmosphere; Reflux 3.1: (triphenylphosphine)gold(I) chloride / acetonitrile / 2 h / 20 °C / Inert atmosphere; Irradiation; Glovebox
  • 10
  • triethyl(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)germane [ No CAS ]
  • [ 350-47-0 ]
  • [ 269410-19-7 ]
YieldReaction ConditionsOperation in experiment
61% With (triphenylphosphine)gold(I) chloride In acetonitrile at 20℃; for 2h; Inert atmosphere; Irradiation; Glovebox;
  • 11
  • triethyl(4-iodophenyl)germane [ No CAS ]
  • [ 269410-19-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: isopropylmagnesium chloride / tetrahydrofuran / 0.5 h / 0 °C / Inert atmosphere 1.2: 12 h / 20 °C / Inert atmosphere 1.3: 8 h / Inert atmosphere; Reflux 2.1: (triphenylphosphine)gold(I) chloride / acetonitrile / 2 h / 20 °C / Inert atmosphere; Irradiation; Glovebox
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