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[ CAS No. 71965-05-4 ] {[proInfo.proName]}

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Product Details of [ 71965-05-4 ]

CAS No. :71965-05-4 MDL No. :MFCD06802319
Formula : C13H12O Boiling Point : -
Linear Structure Formula :- InChI Key :MCSAAIIHOSTYBC-UHFFFAOYSA-N
M.W : 184.23 Pubchem ID :20099948
Synonyms :

Calculated chemistry of [ 71965-05-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.87
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 3.59
Log Po/w (WLOGP) : 3.37
Log Po/w (MLOGP) : 3.34
Log Po/w (SILICOS-IT) : 3.55
Consensus Log Po/w : 3.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.81
Solubility : 0.0284 mg/ml ; 0.000154 mol/l
Class : Soluble
Log S (Ali) : -3.7
Solubility : 0.0366 mg/ml ; 0.000199 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.73
Solubility : 0.00346 mg/ml ; 0.0000188 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.68

Safety of [ 71965-05-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 71965-05-4 ]

* 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 [ 71965-05-4 ]

[ 71965-05-4 ] Synthesis Path-Downstream   1~18

  • 1
  • [ 878996-36-2 ]
  • [ 71965-05-4 ]
  • 3
  • [ 71965-05-4 ]
  • [ 50-00-0 ]
  • [ 343603-91-8 ]
  • 4
  • C15H14O2 [ No CAS ]
  • [ 71965-05-4 ]
  • 5
  • [ 71965-05-4 ]
  • [ 13139-86-1 ]
  • [ 1361965-12-9 ]
  • 6
  • [ 932-31-0 ]
  • [ 71965-05-4 ]
  • 7
  • [ 2845-89-8 ]
  • [ 71965-05-4 ]
  • 8
  • [ 135227-03-1 ]
  • [ 71965-05-4 ]
  • 11
  • [ 930-68-7 ]
  • [ 16419-60-6 ]
  • [ 71965-05-4 ]
  • 12
  • [ 626-02-8 ]
  • [ 16419-60-6 ]
  • [ 71965-05-4 ]
YieldReaction ConditionsOperation in experiment
14.8 g With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In water; toluene; tert-butyl alcohol; for 1h;Reflux; At reflux temperature, there was added 3-iodo-phenol (25.0 g of), o-tolylboronic acid (18.5g), Pd (PPh 3) 4(3.9g), potassium carbonate (47.1g), toluene (150ml),t-butanol (30ml) and water (10ml) was heated in a flask for 1 hour. The reaction mixturewas cooled until room temperature, toluene was added to carry out suction filtration,and the inorganic salts removed. After dilute hydrochloric acid was added to thefiltrate for liquid separation, use of activated carbon short column (eluent: toluene)to be purified. Furthermore, the use of silica gel column chromatography (eluent: toluene / ethyl acetate = 1/1 (volume ratio)) to be purified, to obtain 2'-methyl -[1,1'-biphenyl] -3- alcohol (14.8g).
  • 13
  • [ 71965-05-4 ]
  • 3,11-di-o-tolyl-5,9-dioxa-13b-boranaphtho[3,2,1-de]anthracene [ No CAS ]
  • 14
  • [ 71965-05-4 ]
  • [ 108-36-1 ]
  • 1,3-bis((2'-methyl-[1,1'-biphenyl]-3-yl)oxy)benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
8.4 g With copper(l) iodide; iron(III)-acetylacetonate; potassium carbonate; In 1-methyl-pyrrolidin-2-one; at 200℃; for 6h;Inert atmosphere; Under a nitrogen atmosphere, to 1,3-dibromobenzene (10.0g), 2'- methyl - [1,1'-biphenyl] -3-ol (18.0 g of) and potassium carbonate (23.4 g) in NMP (30ml) was addedcopper iodide (I) (0.4g) acetylacetonate and iron (III) (1.5g), heated up to 200 deg.] Cand stirred for 6 hours. The reaction mixture was cooled until room temperature, the NMPwas distilled off under reduced pressure after addition of water and the toluene wasseparated. Then, the use of silica gel column chromatography (eluent: toluene / heptane= 1/5 (volume ratio)) to be purified, thereby obtaining 1,3-bis (2'-methyl - [1,1'-phenyl] -3-yl) oxy) benzene (8.4g).
  • 15
  • [ 71965-05-4 ]
  • C15H15BrO2 [ No CAS ]
  • 16
  • [ 71965-05-4 ]
  • C13H11BrO [ No CAS ]
  • 17
  • [ 71965-05-4 ]
  • C31H26OP(1+)*Br(1-) [ No CAS ]
  • 18
  • [ 71965-05-4 ]
  • [ 107-30-2 ]
  • C15H16O2 [ No CAS ]
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