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[ CAS No. 4265-25-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4265-25-2
Chemical Structure| 4265-25-2
Structure of 4265-25-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4265-25-2 ]

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Product Details of [ 4265-25-2 ]

CAS No. :4265-25-2 MDL No. :MFCD00005850
Formula : C9H8O Boiling Point : -
Linear Structure Formula :- InChI Key :GBGPVUAOTCNZPT-UHFFFAOYSA-N
M.W : 132.16 Pubchem ID :20263
Synonyms :

Calculated chemistry of [ 4265-25-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.18
TPSA : 13.14 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 3.22
Log Po/w (WLOGP) : 2.74
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.35
Solubility : 0.0585 mg/ml ; 0.000443 mol/l
Class : Soluble
Log S (Ali) : -3.17
Solubility : 0.0897 mg/ml ; 0.000678 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.64
Solubility : 0.0304 mg/ml ; 0.00023 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 4265-25-2 ]

Signal Word:Warning Class:
Precautionary Statements:P210-P264-P270-P280-P301+P312-P330-P370+P378-P403+P235-P501 UN#:
Hazard Statements:H302-H227 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4265-25-2 ]

* 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 [ 4265-25-2 ]

[ 4265-25-2 ] Synthesis Path-Downstream   1~16

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  • [ 50-00-0 ]
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  • 8
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  • 10
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  • [ 68-12-2 ]
  • [ 55581-61-8 ]
  • 11
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  • [ 58863-48-2 ]
YieldReaction ConditionsOperation in experiment
56% With N-Bromosuccinimide; In tetrahydrofuran; at 5℃; A solution of 16-g (2.89 g, 21.91 mmol) dissolved in tetrahydroffiran (80 mE) was cooled to 5 C., and then N135 (4.68 g, 26.29 mmol) was slowly added thereto. The reactionsolution was reacted at normal temperature overnight, and then poured into sodium thiosulfate solution, and extracted with ethyl acetate (80 mLx3). The combined organic phase was dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluted with petroleum ether) to obtain compound 16-f (2.57 g, yield 56%) as a colourless liquid. ?H NMR (400 MHz, CDC13-MeOD): oe 7.37-7.3 1 (m, 2H), 7.20-7.18 (m, 2H), 2.40 (s, 3H).
52% With N-Bromosuccinimide; In tetrahydrofuran; at -0.16℃; Compound 5c was prepared by an analogous method similar to that used for 5aand obtained as a light yellow liquid in 52% yield. 1H NMR (400 MHz, CDCl3, TMS): delta2.49 (s, 3H, -CH3), 7.25-7.34(m, 3H, phenyl-H), 7.40-7.47 (m, 1H, phenyl-H)
  • 14
  • [ 4265-16-1 ]
  • [ 111-46-6 ]
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  • 15
  • [ 874194-31-7 ]
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  • 16
  • [ 156545-27-6 ]
  • [ 124-41-4 ]
  • [ 4265-25-2 ]
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