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[ CAS No. 716-76-7 ] {[proInfo.proName]}

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Chemical Structure| 716-76-7
Chemical Structure| 716-76-7
Structure of 716-76-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 716-76-7 ]

CAS No. :716-76-7 MDL No. :MFCD00045846
Formula : C13H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XNLWJFYYOIRPIO-UHFFFAOYSA-N
M.W : 198.22 Pubchem ID :12854
Synonyms :

Calculated chemistry of [ 716-76-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.84
TPSA : 37.3 ?2

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) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.73
Log Po/w (XLOGP3) : 3.11
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 3.15
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.79

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.49
Solubility : 0.0644 mg/ml ; 0.000325 mol/l
Class : Soluble
Log S (Ali) : -3.56
Solubility : 0.0544 mg/ml ; 0.000274 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.29
Solubility : 0.0101 mg/ml ; 0.0000511 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 716-76-7 ]

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

Application In Synthesis of [ 716-76-7 ]

* 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 [ 716-76-7 ]

[ 716-76-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 716-76-7 ]
  • [ 69605-90-9 ]
YieldReaction ConditionsOperation in experiment
95% Biphenyl-3-carboxylic acid (217.0 mg, 1.09 mmol) in THF was added to LiAlH4 (1.0 M in THF) (1.64 ml) at 00C under N2 during 15 min. The mixture was then stirred at r.t. for 2.5 h. H2O was carefully added to the mixture at 00C. NaOH (1.0 M) was added. The product was extracted wit EtOAc. The combined organic extracts were dried (MgSO4), filtered and concentrated yielding the title compound as a yellow oil (95%).1H NMR (CD3OD) delta 7.61-7.59 (m, 3H), 7.52-7.49 (m, IH), 7.45-7.38 (m, 3H), 7.35-7.30 (m, 2H), 4.67 (s, 2H).
95% With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 20℃; for 2.75h;Inert atmosphere; Biphenyl-3-ylmethanol Biphenyl-3-carboxylic acid (217.0 mg, 1.09 mmol) in THF was added to LiAlH4 (1.0 M in THF) (1.64 ml) at 0 C. under N2 during 15 min. The mixture was then stirred at r.t. for 2.5 h. H2O was carefully added to the mixture at 0 C. NaOH (1.0 M) was added. The product was extracted with EtOAc. The combined organic extracts were dried (MgSO4), filtered and concentrated yielding the title compound as a yellow oil (95%). 1H NMR (CD3OD) delta 7.61-7.59 (m, 3H), 7.52-7.49 (m, 1H), 7.45-7.38 (m, 3H), 7.35-7.30 (m, 2H), 4.67 (s, 2H).
EXAMPLE III STR20 To a suspension of 100 mg of lithium aluminum hydride in 20 mL of ether was added 500 mg 3-phenylbenzoic acid. The reaction mixture was stirred at room temperature overnight. After any excess lithium aluminum hydride was destroyed with water, the organic layer was washed successively with 25 mL aliquots of dilute hydrochloric acid, dilute sodium hydroxide and brine. The organic phase was dried over anhydrous sodium sulfate and the solvent removed by evaporation under reduced pressure to yield 360 mg of 3-hydroxymethylbiphenyl as a crystalline solid.
  • 2
  • [ 716-76-7 ]
  • [ 24973-50-0 ]
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