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[ CAS No. 915095-85-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 915095-85-1
Chemical Structure| 915095-85-1
Structure of 915095-85-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 915095-85-1 ]

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Product Details of [ 915095-85-1 ]

CAS No. :915095-85-1 MDL No. :MFCD12410140
Formula : C13H7BrClFO Boiling Point : -
Linear Structure Formula :- InChI Key :LVILQFKAGQFQEK-UHFFFAOYSA-N
M.W : 313.55 Pubchem ID :15941367
Synonyms :

Calculated chemistry of [ 915095-85-1 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 68.98
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.75
Log Po/w (XLOGP3) : 4.54
Log Po/w (WLOGP) : 4.89
Log Po/w (MLOGP) : 4.57
Log Po/w (SILICOS-IT) : 5.1
Consensus Log Po/w : 4.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.03
Solubility : 0.0029 mg/ml ; 0.00000924 mol/l
Class : Moderately soluble
Log S (Ali) : -4.62
Solubility : 0.00751 mg/ml ; 0.0000239 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.59
Solubility : 0.00008 mg/ml ; 0.000000255 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 915095-85-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 915095-85-1 ]

* 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.

  • Upstream synthesis route of [ 915095-85-1 ]
  • Downstream synthetic route of [ 915095-85-1 ]

[ 915095-85-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 915095-85-1 ]
  • [ 64-17-5 ]
  • [ 461432-22-4 ]
YieldReaction ConditionsOperation in experiment
72.6% With sodium hydroxide In N,N-dimethyl-formamide at 50 - 60℃; (15.0 g, 20 mmol) (5-bromo-2-chlorophenyl)(4-fluorophenyl)methanone, 150 ml were sequentially added to the reaction flask.DMF, 10mL ethanol and (6.5g, 95.7mmol) NaOH, warmed to 50 ~ 60 ° C; reaction 12 ~ 15h, TLC monitoring showed a small amountThe raw material remains, the reaction liquid is poured into 400-500 ml of water to precipitate a solid, filtered, and the filter cake is washed and dried, and the product is combined by the column.I (5-bromo-2-chlorophenyl)(4-ethoxyphenyl)methanone 11.8 g, yield 72.6percent.
Reference: [1] Patent: CN108752184, 2018, A, . Location in patent: Paragraph 0057; 0060; 0062; 0063; 0064; 0066
  • 2
  • [ 915095-85-1 ]
  • [ 141-52-6 ]
  • [ 461432-22-4 ]
YieldReaction ConditionsOperation in experiment
85.2% at 20℃; for 1 h; Cooling with ice (5-bromo-2-chlorophenyl) (4-fluorophenyl) methanone (18.03 g, 50 mmo 1) was added DMF (90 mL), Ice bath slowly add sodium ethoxide (3.748,1.1 called), After adding the reaction at room temperature for 1 h, (Filter), washed with water (200mL), beat with ethanol (50mL), filtered and dried to give compound Ila (50ml). After the reaction was finished, add water (180mL) slowly under ice bath. Of pale yellow solid 14.47 g, yield: 85.2percent, purity: 99.38percent
Reference: [1] Patent: CN106928040, 2017, A, . Location in patent: Paragraph 0048-0049
  • 3
  • [ 915095-85-1 ]
  • [ 915095-89-5 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 16, p. 4090 - 4093
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