Home Cart Sign in  

[ CAS No. 35779-04-5 ] 1-(tert-Butyl)-4-iodobenzene

Cat. No.: A150077
Chemical Structure| 35779-04-5
Chemical Structure| 35779-04-5
Structure of 35779-04-5 * Storage: Keep in dark place,Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
98% 1g $6.00 Inquiry Inquiry
98% 5g $8.00 Inquiry Inquiry
98% 10g $10.00 Inquiry Inquiry
98% 25g $14.00 Inquiry Inquiry
98% 100g $55.00 Inquiry Inquiry
98% 500g $274.00 Inquiry Inquiry

Search after Editing

* Storage: Keep in dark place,Sealed in dry,Room Temperature

* Shipping: Normal

Quality Control of [ 35779-04-5 ]

Related Doc. of [ 35779-04-5 ]

Alternatived Products of [ 35779-04-5 ]
Product Citations

Product Details of [ 35779-04-5 ]

CAS No. :35779-04-5 MDL No. :MFCD00052339
Formula : C10H13I Boiling Point : No data available
Linear Structure Formula :(H3C)3CC6H4I InChI Key :WQVIVQDHNKQWTM-UHFFFAOYSA-N
M.W : 260.11 Pubchem ID :142029
Synonyms :

Calculated chemistry of [ 35779-04-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.43
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.77
Log Po/w (XLOGP3) : 5.46
Log Po/w (WLOGP) : 3.59
Log Po/w (MLOGP) : 4.4
Log Po/w (SILICOS-IT) : 3.95
Consensus Log Po/w : 4.03

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.23
Solubility : 0.00153 mg/ml ; 0.00000589 mol/l
Class : Moderately soluble
Log S (Ali) : -5.22
Solubility : 0.00158 mg/ml ; 0.00000607 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.00716 mg/ml ; 0.0000275 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 35779-04-5 ]

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

Application In Synthesis of [ 35779-04-5 ]

* 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 [ 35779-04-5 ]

[ 35779-04-5 ] Synthesis Path-Downstream   1~9

  • 2
  • [ 201230-82-2 ]
  • [ 58377-39-2 ]
  • [ 35779-04-5 ]
  • [ 15796-82-4 ]
  • [ 1625-91-8 ]
  • [ 76471-78-8 ]
  • 3
  • [ 35779-04-5 ]
  • [ 698-70-4 ]
  • [ 366-29-0 ]
  • [ 1625-91-8 ]
  • [ 98236-17-0 ]
  • 4
  • [ 35779-04-5 ]
  • [ 621-38-5 ]
  • N-acetyl-5-bromo-2-(4-tert-butylphenyl)aniline [ No CAS ]
  • 5
  • [ 35779-04-5 ]
  • [ 97963-62-7 ]
  • [ 1312711-64-0 ]
YieldReaction ConditionsOperation in experiment
88% With copper(l) iodide; 1,10-Phenanthroline; potassium carbonate; In N,N-dimethyl-formamide; at 140℃; for 24h; General procedure: CuI (0.05 equiv), 1,10-phenanthroline (0.1 equiv) and K2CO3 (2 equiv) were placed in an oven-dried screw-capped test tube with Teflon-lined septum that was filled with nitrogen. About 2.5 mL of dry DMF was then added at room temperature. Now the corresponding aryl iodide (1.0 mmol) was added followed by MBI or FMBI (1.0 equiv) and the tube was placed in the preheated oil bath at 140 C and the reaction mixture was magnetically stirred for 22 h. After complete disappearance of iodobenzene (the progress of the reaction was followed by TLC), the reaction mixture was allowed to cool to room temperature. Then water was added and the reaction mixture was extracted with ethyl acetate. After removal of the solvent in vacuum, the crude residue was purified by column chromatography.5- (or 6-) (Difluoromethoxy)-2-(phenylsulfanyl)-1H-benzimidazole (1).
  • 6
  • [ 292638-84-7 ]
  • [ 35779-04-5 ]
  • [ 20374-76-9 ]
  • [ 1625-91-8 ]
  • 7
  • [ 35779-04-5 ]
  • [ 402-31-3 ]
  • [ 1625-91-8 ]
  • 4’-methyl-3,5-bis(trifluoromethyl)-1,1’-biphenyl [ No CAS ]
  • 8
  • [ 591-87-7 ]
  • [ 35779-04-5 ]
  • [ 27798-45-4 ]
  • [ 1625-91-8 ]
  • 9
  • [ 35779-04-5 ]
  • [ 22651-87-2 ]
  • [ 4501-47-7 ]
Recommend Products
Same Skeleton Products

Technical Information

Historical Records
; ;