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[ CAS No. 1215077-69-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1215077-69-2
Chemical Structure| 1215077-69-2
Chemical Structure| 1215077-69-2
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Quality Control of [ 1215077-69-2 ]

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Product Details of [ 1215077-69-2 ]

CAS No. :1215077-69-2 MDL No. :MFCD20441854
Formula : C10H13BrOS Boiling Point : -
Linear Structure Formula :- InChI Key :SCAHJFSTKOMTSN-UHFFFAOYSA-N
M.W : 261.18 Pubchem ID :21612708
Synonyms :

Calculated chemistry of [ 1215077-69-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.97
TPSA : 36.28 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.7
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 4.22
Log Po/w (MLOGP) : 3.37
Log Po/w (SILICOS-IT) : 2.76
Consensus Log Po/w : 3.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.38
Solubility : 0.11 mg/ml ; 0.00042 mol/l
Class : Soluble
Log S (Ali) : -3.34
Solubility : 0.119 mg/ml ; 0.000454 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.87
Solubility : 0.00351 mg/ml ; 0.0000134 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.06

Safety of [ 1215077-69-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1215077-69-2 ]

* 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 [ 1215077-69-2 ]

[ 1215077-69-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 156021-46-4 ]
  • [ 1215077-69-2 ]
YieldReaction ConditionsOperation in experiment
93% Stage #1: 3-bromophenyl butyl sulfide With iron(III) chloride In acetonitrile at 20℃; Stage #2: With periodic acid In acetonitrile for 0.5h; 58.1 Step 1: To a stirred solution of thioether 70 (2.0 g, 8.16 mmol) in CH3CN at room temperature was added iron (III) chloride (50 mg, 0.311 mmol) followed by, after 5 min, periodic acid (1.12 g, 9.2 mmol). The reaction mixture was stirred for 30 min. The reaction was quenched by the addition of an aqueous solution of sodium thiosulfate (20%, 30 mL). The mixture was extracted with EtOAc three times and the combined organic layers washed with brine, dried over anhydrous Na2SO4, filtered and concentrated under reduced pressure to produce sulfoxide 72 as a light brown oil, which crystallized upon standing. Yield (2.0 g, 93%); 1H NMR (400 MHz, CDCl3) δ 7.77 (m, 1H), 7.62 (d, J=7.6, 1H), 7.52 (d, J=7.6, 1H), 7.39 (t, J=7.7 Hz, 1H), 2.79 (t, J=7.2 Hz, 2H), 1.79-1.70 (m, 1H), 1.63-1.60 (m, 1H), 1.51-1.39 (m, 2H), 0.93 (t, J=7.2, 3H).
  • 2
  • [ 109-65-9 ]
  • [ 6320-01-0 ]
  • [ 1215077-69-2 ]
YieldReaction ConditionsOperation in experiment
96% Stage #1: 1-bromo-butane; 3-Bromothiophenol With sodium hydride In acetonitrile at 20℃; for 0.5h; Inert atmosphere; Stage #2: With 3-chloro-benzenecarboperoxoic acid In dichloromethane at -10℃; for 0.5h; Inert atmosphere;
  • 3
  • [ 1215077-69-2 ]
  • [ 109-75-1 ]
  • (E)-4-(2-bromo-4-(butylthio)phenyl)but-2-enenitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
66% Stage #1: 1-(butylsulfinyl)-3-bromobenzene; but-3-enenitrile With trifluoromethylsulfonic anhydride In dichloromethane at -78 - -50℃; for 18h; Inert atmosphere; Schlenk technique; Stage #2: With N-ethyl-N,N-diisopropylamine In dichloromethane at -100℃; for 0.5h; Inert atmosphere; Schlenk technique;
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