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[ CAS No. 104-95-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 104-95-0
Chemical Structure| 104-95-0
Structure of 104-95-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 104-95-0 ]

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Product Details of [ 104-95-0 ]

CAS No. :104-95-0 MDL No. :MFCD00000102
Formula : C7H7BrS Boiling Point : -
Linear Structure Formula :C6H4(SCH3)Br InChI Key :YEUYZNNBXLMFCW-UHFFFAOYSA-N
M.W : 203.10 Pubchem ID :66037
Synonyms :

Calculated chemistry of [ 104-95-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.86
TPSA : 25.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 3.12
Log Po/w (WLOGP) : 3.17
Log Po/w (MLOGP) : 3.64
Log Po/w (SILICOS-IT) : 3.08
Consensus Log Po/w : 3.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.49
Solubility : 0.0654 mg/ml ; 0.000322 mol/l
Class : Soluble
Log S (Ali) : -3.32
Solubility : 0.0972 mg/ml ; 0.000478 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.75
Solubility : 0.036 mg/ml ; 0.000177 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 104-95-0 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P403+P233-P405-P501 UN#:3335
Hazard Statements:H315-H318-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 104-95-0 ]

* 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 [ 104-95-0 ]

[ 104-95-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 161573-70-2 ]
  • [ 104-95-0 ]
  • [ 30506-30-0 ]
  • 2
  • [ 104-95-0 ]
  • [ 85416-75-7 ]
  • 4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% A MIXTURE OF 4- (3-CYCLOPENTYLOXY-4-METHOXY-PHENYL)-PYRROLIDIN-2-ONE (276 mg, 1 mmol), 1-bromo-3-methylsulfanylbenzene (1.4 mmol), K3PO4 (1.5 mmol), DMF (3 mL), dioxane (3 mL) and 1, 2-TRANS-CYCLOHEXANEDIAMINE (25 UL) was stirred under N2 for 5 min before Cul (35 mg) was added. The reaction mixture was heated at 110 C for 20 h under N2 with stirring, then cooled down to r. t. The mixture was diluted with EtOAc, washed with saturated NH4C1 (3X10 mL) and dried over NA2S04. CONCENTRATION and chromatography of the residue on silica gel gave 282 mg of pure product. Yield: 71%. 6.1.a 4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(4-methylsulfanylphenyl)- PYRROLIDIN-2-ONE 'H NMR (CDC13) : No. 7.33-7. 30 (m, 2H), 7.21-7. 20 (m, 2H), 6.88-6. 86 (m, 3H), 4.81-4. 78 (m, 1H), 3.87-3. 85 (m, 4H), 3.78-3. 70 (m, 1H), 3.01-2. 90 (m, 2H), 2.75 (dd, 1H, J = 9.1, 18.4 Hz), 1. 95-1.82 (m, 6H), 1.63-1. 60 (m, 2H).
  • 3
  • [ 104-95-0 ]
  • [ 63744-25-2 ]
  • [ 98-80-6 ]
  • [ 1412909-02-4 ]
  • 4
  • [ 104-95-0 ]
  • [ 568577-88-8 ]
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