Home Cart 0 Sign in  

[ CAS No. 448955-87-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 448955-87-1
Chemical Structure| 448955-87-1
Structure of 448955-87-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 448955-87-1 ]

Related Doc. of [ 448955-87-1 ]

Alternatived Products of [ 448955-87-1 ]

Product Details of [ 448955-87-1 ]

CAS No. :448955-87-1 MDL No. :MFCD23703115
Formula : C32H47B2NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :GSIDPIRTFOJNFV-UHFFFAOYSA-N
M.W : 531.34 Pubchem ID :68026140
Synonyms :

Calculated chemistry of [ 448955-87-1 ]

Physicochemical Properties

Num. heavy atoms : 39
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.62
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 167.31
TPSA : 41.85 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -3.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 8.37
Log Po/w (WLOGP) : 6.61
Log Po/w (MLOGP) : 3.77
Log Po/w (SILICOS-IT) : 5.58
Consensus Log Po/w : 4.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -8.13
Solubility : 0.00000397 mg/ml ; 0.0000000075 mol/l
Class : Poorly soluble
Log S (Ali) : -9.12
Solubility : 0.000000407 mg/ml ; 0.0000000008 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.96
Solubility : 0.0000000579 mg/ml ; 0.0000000001 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.08

Safety of [ 448955-87-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 448955-87-1 ]

* 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 [ 448955-87-1 ]

[ 448955-87-1 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 6825-20-3 ]
  • [ 448955-87-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium hydroxide / acetone / 12 h / Reflux 2: n-butyllithium / tetrahydrofuran; hexane / 24 h / -78 - 20 °C
  • 2
  • [ 1193092-32-8 ]
  • 9-(2-ethylhexyl)-3,6-bis(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)-9H-carbazole [ No CAS ]
  • 3,6-di((N-(2-ethylhexyl)-1,8-naphthalimide)-4-yl)-9-(2-ethylhexyl)-9H-carbazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate In tetrahydrofuran; water at 80℃; for 24h; Inert atmosphere; 2.3.1 3,6-((Di(N-(2-ethylhexyl)-1,8-naphthalimide)-4-yl)-9-metyl-9H-carbazole (5) General procedure: 4-Bromo-N-(2-ethylhexyl)-1,8-naphthalimide (4) (0.5 g, 1.29 mmol) and 15 mL of dry THF and aqueous K2CO3 solution (0.81 g, 5.85 mmol) in 2 mL H2O were added via a syringe under nitrogen to a three-necked round-bottomed flask (50 mL) equipped with a magnetic stirrer, a reflux condenser and a nitrogen input tube. 9-Methyl-3,6-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)-9H-carbazole (3a) (0.25 g, 0.59 mmol) and Pd(PPh3)2Cl2 (0.02 g, 0.02 mmol) were successively added and the reaction mixture was refluxed at 80 °C for 24 h under nitrogen atmosphere. After cooling down to the room temperature methylene chloride (200 mL) was added to the reaction mixture. Then it was washed three times with distilled water, and dried with anhydrous magnesium sulfate. The solution was filtered and concentrated. The crude product was purified by column chromatography on silica gel with ethyl acetate and hexane (1:9, V:V) as eluent and crystallized from the eluent mixture of solvents to give 5 as yellow crystals.
  • 3
  • [ 86-74-8 ]
  • [ 448955-87-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: N-Bromosuccinimide / N,N-dimethyl-formamide / 20 °C 2: potassium hydroxide / acetone / 12 h / Reflux 3: n-butyllithium / tetrahydrofuran; hexane / 24 h / -78 - 20 °C
Multi-step reaction with 3 steps 1.1: potassium hydroxide; tetrabutylammomium bromide / dimethyl sulfoxide; water / 50 °C / Inert atmosphere 2.1: N-Bromosuccinimide / N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 3.1: n-butyllithium / tetrahydrofuran; hexane / 1 h / -78 °C / Inert atmosphere 3.2: -78 - 20 °C / Inert atmosphere 3.3: 0.5 h / 20 °C / Inert atmosphere
  • 4
  • [ 61676-62-8 ]
  • [ 173063-52-0 ]
  • 9-(2-ethylhexyl)-3,6-bis(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)-9H-carbazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% Stage #1: 3,6-dibromo-9-(2-ethyl-hexyl)-9H-carbazole With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1h; Inert atmosphere; Stage #2: 2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane In tetrahydrofuran; hexane at -78 - 20℃; Inert atmosphere; Stage #3: With ammonium chloride In tetrahydrofuran; hexane; water at 20℃; for 0.5h; Inert atmosphere;
With n-butyllithium In tetrahydrofuran; hexane at -78 - 20℃; for 24h;
  • 5
  • [ 448955-87-1 ]
  • [ CAS Unavailable ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
56% With tetrakis(triphenylphosphine) palladium(0); tetrabutylammomium bromide; potassium carbonate In tetrahydrofuran; water
  • 6
  • [ 18908-66-2 ]
  • [ 448955-87-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: potassium hydroxide; tetrabutylammomium bromide / dimethyl sulfoxide; water / 50 °C / Inert atmosphere 2.1: N-Bromosuccinimide / N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 3.1: n-butyllithium / tetrahydrofuran; hexane / 1 h / -78 °C / Inert atmosphere 3.2: -78 - 20 °C / Inert atmosphere 3.3: 0.5 h / 20 °C / Inert atmosphere
  • 7
  • [ 448955-87-1 ]
  • [ 2530081-63-9 ]
  • [ 2530081-41-3 ]
YieldReaction ConditionsOperation in experiment
65% With tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butyl phosphine; potassium <i>tert</i>-butylate In toluene at 110℃; for 72h; Schlenk technique; Inert atmosphere; Darkness; Glovebox;
  • 8
  • [ 187148-77-2 ]
  • [ 448955-87-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: N-Bromosuccinimide / N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 2.1: n-butyllithium / tetrahydrofuran; hexane / 1 h / -78 °C / Inert atmosphere 2.2: -78 - 20 °C / Inert atmosphere 2.3: 0.5 h / 20 °C / Inert atmosphere
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 448955-87-1 ]

Organoboron

Chemical Structure| 1219741-53-3

[ 1219741-53-3 ]

1-Ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

Similarity: 0.92

Chemical Structure| 1062174-44-0

[ 1062174-44-0 ]

5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)indoline

Similarity: 0.91

Chemical Structure| 269410-24-4

[ 269410-24-4 ]

5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

Similarity: 0.88

Chemical Structure| 642494-36-8

[ 642494-36-8 ]

6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

Similarity: 0.86

Chemical Structure| 1427587-32-3

[ 1427587-32-3 ]

1-Methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2(1H)-one

Similarity: 0.85