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[ CAS No. 629-50-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 629-50-5
Chemical Structure| 629-50-5
Structure of 629-50-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 629-50-5 ]

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Product Details of [ 629-50-5 ]

CAS No. :629-50-5 MDL No. :MFCD00008979
Formula : C13H28 Boiling Point : -
Linear Structure Formula :- InChI Key :IIYFAKIEWZDVMP-UHFFFAOYSA-N
M.W : 184.36 Pubchem ID :12388
Synonyms :

Calculated chemistry of [ 629-50-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 10
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.6
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.03
Log Po/w (XLOGP3) : 6.66
Log Po/w (WLOGP) : 5.32
Log Po/w (MLOGP) : 5.67
Log Po/w (SILICOS-IT) : 4.88
Consensus Log Po/w : 5.31

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.52
Solubility : 0.00558 mg/ml ; 0.0000303 mol/l
Class : Moderately soluble
Log S (Ali) : -6.46
Solubility : 0.0000636 mg/ml ; 0.000000345 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.11
Solubility : 0.00144 mg/ml ; 0.00000782 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 1.93

Safety of [ 629-50-5 ]

Signal Word:Danger Class:9
Precautionary Statements:P210-P264-P280-P302+P352-P370+P378-P331-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310-P403+P235-P405-P501 UN#:3082
Hazard Statements:H227-H315-H319-H304-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 629-50-5 ]

* 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 [ 629-50-5 ]

[ 629-50-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 112-29-8 ]
  • [ 599-91-7 ]
  • [ 124-18-5 ]
  • [ 112-95-8 ]
  • [ 629-50-5 ]
  • 2
  • copper(ll) sulfate pentahydrate [ No CAS ]
  • [ 56525-79-2 ]
  • [ 629-50-5 ]
  • [ 3001-15-8 ]
  • [ 584-08-7 ]
  • [ 524067-29-6 ]
  • 4,4'-Bis-[9-(3,6-diphenylcarbazolyl)]-1-1,1'-biphenyl [ No CAS ]
YieldReaction ConditionsOperation in experiment
EXAMPLE II Synthesis of 4,4'-Bis-[9-(3,6-diphenylcarbazolyl)]-1-1,1'-biphenyl In a 50 milliliter round bottom flask there were added 4,4'-diiodo-1,1'-biphenyl (2.1 grams), 3,6-diphenyl carbazole (3.3 grams), potassium carbonate powder (1.4 grams), copper sulfate pentahydrate (0.06 grams), and 5 milliliters of tridecane. The resulting mixture was heated to 230° C. and stirred at this temperature under argon for 24 hours. After cooling to room temperature (~23° C.), the solids content resulting was ground into slurry, which slurry was then transferred to a filtration funnel, washed with hexane to remove the tridecane, followed by washing with 3 percent hydrochloric acid and water. The solid resulting was then dissolved in hot toluene. The insoluble residue was filtered hot. After cooling to room temperature, the product was crystallized from the solution to yield 2.3 grams of 4,4'-bis-[9-(3,6-diphenylcarbazolyl)]-1,1'-biphenyl as a yellowish powder. This compound had a melting point of 294° C. Its chemical structure was confirmed by proton analysis.
  • 3
  • [ 201230-82-2 ]
  • [ 106-98-9 ]
  • [ 591-76-4 ]
  • [ 187737-37-7 ]
  • [ 111-84-2 ]
  • [ 3221-61-2 ]
  • [ 1120-21-4 ]
  • [ 629-62-9 ]
  • [ 34557-54-5 ]
  • [ 74-84-0 ]
  • [ 74-98-6 ]
  • [ 78-78-4 ]
  • [ 74-85-1 ]
  • [ 142-82-5 ]
  • [ 6975-98-0 ]
  • [ 629-50-5 ]
  • [ 106-97-8 ]
  • [ 109-66-0 ]
YieldReaction ConditionsOperation in experiment
With hydrogen; at 400℃; under 750.075 Torr; for 1.0h;Flow reactor; General procedure: Hydrocarbons were synthesized in a steel flowreactor with an inner diameter of 10 mm. Prior to testing, the FT catalyst as part of the multicomponent bedwas activated in a hydrogen stream supplied at a spacevelocity of 3000 h-1 at 400 and 0.1 MPa for 1 h.
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