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[ CAS No. 155826-85-0 ] {[proInfo.proName]}

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Chemical Structure| 155826-85-0
Chemical Structure| 155826-85-0
Structure of 155826-85-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 155826-85-0 ]

CAS No. :155826-85-0 MDL No. :
Formula : C10H13BO3 Boiling Point : -
Linear Structure Formula :- InChI Key :VJYUVWJFKJTXTK-UHFFFAOYSA-N
M.W : 192.02 Pubchem ID :10535731
Synonyms :

Calculated chemistry of [ 155826-85-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.91
TPSA : 27.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.0
Log Po/w (WLOGP) : 0.83
Log Po/w (MLOGP) : 0.56
Log Po/w (SILICOS-IT) : 1.08
Consensus Log Po/w : 0.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.642 mg/ml ; 0.00334 mol/l
Class : Soluble
Log S (Ali) : -2.21
Solubility : 1.19 mg/ml ; 0.00619 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.254 mg/ml ; 0.00132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.61

Safety of [ 155826-85-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 155826-85-0 ]

* 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 [ 155826-85-0 ]

[ 155826-85-0 ] Synthesis Path-Downstream   1~24

  • 1
  • [ 155826-85-0 ]
  • [ 175791-65-8 ]
  • [ 175791-66-9 ]
YieldReaction ConditionsOperation in experiment
60% In N,N-dimethyl-formamide at 100℃;
  • 2
  • [ 1942-45-6 ]
  • [ 155826-85-0 ]
  • (E)-1-methoxy-4-(oct-4-en-4-yl)benzene [ No CAS ]
  • 1-Methoxy-4-((1Z,3E)-1,2,3-tripropyl-hepta-1,3-dienyl)-benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
With water In dibutyl ether at 80℃; for 5h; Title compound not separated from byproducts.;
  • 3
  • [ 513-81-5 ]
  • [ 155826-85-0 ]
  • [ 29143-06-4 ]
  • 2,3-dimethyl-3-(4-methoxyphenyl)-1-butene [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triphenylphosphine; butan-1-ol In 1,4-dioxane at 100℃; for 2h;
  • 4
  • [ 155826-85-0 ]
  • [ 2132-80-1 ]
YieldReaction ConditionsOperation in experiment
87% With 1,3-bis-(diphenylphosphino)propane; oxygen In dimethyl sulfoxide at 80℃; for 26h;
  • 5
  • [ 100-52-7 ]
  • [ 155826-85-0 ]
  • [ 720-44-5 ]
YieldReaction ConditionsOperation in experiment
88% With 4-Octyne; water In 1,4-dioxane at 80℃; for 12h;
  • 6
  • [ 66-25-1 ]
  • [ 155826-85-0 ]
  • 1-(4-methoxylphenyl)-1-hexanol [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With 4-Octyne; water In 1,4-dioxane at 80℃; for 12h;
  • 8
  • [ 1000-87-9 ]
  • [ 155826-85-0 ]
  • [ 57095-04-2 ]
YieldReaction ConditionsOperation in experiment
79% With (γ-N,N-dimethylaminopropyl)diphenylphosphine In 1-methyl-pyrrolidin-2-one; water at 80℃; for 24h;
  • 9
  • [ 821-74-9 ]
  • [ 155826-85-0 ]
  • (Z)-6-(4-methoxyphenyl)-4-nonene [ No CAS ]
  • (E)-6-(4-methoxyphenyl)-4-nonene [ No CAS ]
  • (Z)-5-(4-methoxyphenyl)-4-nonene [ No CAS ]
YieldReaction ConditionsOperation in experiment
With (γ-N,N-dimethylaminopropyl)diphenylphosphine In 1-methyl-pyrrolidin-2-one; water at 80℃; for 24h; Title compound not separated from byproducts;
  • 10
  • [ 78-94-4 ]
  • [ 155826-85-0 ]
  • [ 104-20-1 ]
YieldReaction ConditionsOperation in experiment
41% With water; diphenyl acetylene In 1,4-dioxane at 60℃; for 24h;
  • 11
  • [ 155826-85-0 ]
  • [ 70720-38-6 ]
  • [ 1388624-21-2 ]
YieldReaction ConditionsOperation in experiment
39% With dodecacarbonyl-triangulo-triruthenium In 3,3-dimethyl-butan-2-one at 140℃; Inert atmosphere; regioselective reaction;
  • 12
  • [ 155826-85-0 ]
  • [ 70720-38-6 ]
  • [ 1370412-41-1 ]
YieldReaction ConditionsOperation in experiment
39% With 3,3-dimethyl-butan-2-one; dodecacarbonyl-triangulo-triruthenium at 140℃; for 24h; Inert atmosphere;
  • 13
  • [ 886501-07-1 ]
  • [ 155826-85-0 ]
  • [ 1416556-07-4 ]
YieldReaction ConditionsOperation in experiment
61% With 3,3-dimethyl-butan-2-one; dodecacarbonyl-triangulo-triruthenium at 140℃; for 24h; Inert atmosphere;
  • 14
  • [ 155826-85-0 ]
  • 2-(piperidin-1-yl)-3-trifluoromethylpyridine [ No CAS ]
  • [ 1431616-04-4 ]
YieldReaction ConditionsOperation in experiment
16% With copper(ll) sulfate pentahydrate; dodecacarbonyl-triangulo-triruthenium; trimethyleneglycol In o-xylene at 135℃; for 36h; Inert atmosphere;
  • 15
  • [ 1481723-17-4 ]
  • [ 155826-85-0 ]
  • C27H54O3Si4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% Stage #1: tris(triethylsilyl)silyl triflate With potassium hexamethylsilazane In toluene at -78℃; for 1h; Inert atmosphere; Stage #2: 4-methoxylphenylboronic acid 1,3-propanediol ester In toluene at -78 - 0℃; for 1h; Inert atmosphere;
  • 16
  • [ 155826-85-0 ]
  • [ 768392-43-4 ]
  • [ 1301717-33-8 ]
  • (R)-3-(4-methoxyphenyl)-3-phenyl-1-butene [ No CAS ]
YieldReaction ConditionsOperation in experiment
88 % ee Stage #1: 4-methoxylphenylboronic acid 1,3-propanediol ester With 1-((1S,2S)-2-hydroxyindan-1-yl)-3-pentamethylphenylimidazolinium hexafluorophosphate; sodium methylate; copper(l) chloride In tetrahydrofuran at 20℃; for 0.0833333h; Stage #2: (E)-diethyl (3-phenylbut-2-en-1-yl) phosphate In tetrahydrofuran at 30℃; for 40h; Overall yield = 90 %; enantioselective reaction;
  • 17
  • [ 155826-85-0 ]
  • [ 768392-43-4 ]
  • [ 1334512-30-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 1-((1S,2S)-2-hydroxyindan-1-yl)-3-pentamethylphenylimidazolinium hexafluorophosphate; copper(l) chloride; sodium methylate / tetrahydrofuran / 0.08 h / 20 °C 1.2: 40 h / 30 °C 2.1: dimethylsulfide borane complex / tetrahydrofuran / 1 h / 0 - 20 °C 2.2: 1 h / 0 - 20 °C
  • 18
  • [ 14660-45-8 ]
  • [ 155826-85-0 ]
  • [ 100-09-4 ]
YieldReaction ConditionsOperation in experiment
95 %Spectr. With chloro[1,3-bis(2,6-di-i-propylphenyl)imidazol-2-ylidene]copper(I) In tetrahydrofuran at 70℃; for 16h; Inert atmosphere; Sealed tube;
  • 19
  • [ 155826-85-0 ]
  • [ 54132-75-1 ]
  • [ 127291-98-9 ]
YieldReaction ConditionsOperation in experiment
70% With copper(l) iodide; lithium tert-butoxide In N,N-dimethyl-formamide at 140℃; for 16h; Inert atmosphere;
  • 20
  • [ 120-92-3 ]
  • [ 155826-85-0 ]
  • [ 1671-76-7 ]
YieldReaction ConditionsOperation in experiment
55% With 3-methylpyridin-2-ylamine; chlorobis(ethylene)rhodium(I) dimer; ethyl crotonate; 1,3-bis(2,4,6-trimethylphenyl)4,5-dimethyl-1,3-dihydro-2H-imidazol-2-ylidene; water; toluene-4-sulfonic acid In 2-methyltetrahydrofuran at 150℃; for 120h; Inert atmosphere; Glovebox; Sealed tube;
  • 21
  • 2,3,4,6-tetra-O-benzyl-D-mannopyranose [ No CAS ]
  • [ 155826-85-0 ]
  • 4-methoxyphenyl-2,3,4,6-tetra-O-benzyl-D-mannopyranoside [ No CAS ]
  • [ 173597-19-8 ]
YieldReaction ConditionsOperation in experiment
77.778 % de With copper diacetate; triethylamine In acetonitrile at 40℃; Sealed tube; Overall yield = 52 %; stereoselective reaction;
  • 22
  • 7-bromo-2-hydroxy-9-methyl-2-(trifluoromethyl)-1,2-dihydro-3H-pyrrolo[1,2-α]indol-3-one [ No CAS ]
  • [ 155826-85-0 ]
  • 2-hydroxy-7-(4-methoxyphenyl)-9-methyl-2-(trifluoromethyl)-1,2-dihydro-3H-pyrrolo[1,2-α]indol-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
68% With potassium phosphate; tetrakis(triphenylphosphine) palladium(0) In N,N-dimethyl-formamide at 80℃;
  • 23
  • [ 75-52-5 ]
  • [ 155826-85-0 ]
  • [ 5961-59-1 ]
YieldReaction ConditionsOperation in experiment
62% With 1,2,2,3,4,4-hexamethylphosphetane 1-oxide; phenylsilane at 120℃; for 36h; Schlenk technique; Inert atmosphere; chemoselective reaction;
  • 24
  • [ 624-31-7 ]
  • [ 155826-85-0 ]
  • [ 53040-92-9 ]
YieldReaction ConditionsOperation in experiment
87% With potassium phosphate In 1,4-dioxane at 115℃; for 30h; Inert atmosphere;
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