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[ CAS No. 19614-16-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 19614-16-5
Chemical Structure| 19614-16-5
Structure of 19614-16-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19614-16-5 ]

CAS No. :19614-16-5 MDL No. :MFCD00000066
Formula : C7H7BrS Boiling Point : -
Linear Structure Formula :- InChI Key :ALAQDUSTXPEHMH-UHFFFAOYSA-N
M.W : 203.10 Pubchem ID :88166
Synonyms :

Calculated chemistry of [ 19614-16-5 ]      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 : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 2.57
Log Po/w (WLOGP) : 3.17
Log Po/w (MLOGP) : 3.64
Log Po/w (SILICOS-IT) : 3.08
Consensus Log Po/w : 2.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.15
Solubility : 0.145 mg/ml ; 0.000715 mol/l
Class : Soluble
Log S (Ali) : -2.75
Solubility : 0.362 mg/ml ; 0.00178 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 : 1.85

Safety of [ 19614-16-5 ]

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

Application In Synthesis of [ 19614-16-5 ]

* 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 [ 19614-16-5 ]

[ 19614-16-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 19614-16-5 ]
  • [ 35216-39-8 ]
  • 2
  • [ 29150-63-8 ]
  • [ 19614-16-5 ]
  • 2,5,8-tris(2-methylthiophenyl)benzo[1,2-b:3,4-b’:5,6-b”]trithiophene [ No CAS ]
YieldReaction ConditionsOperation in experiment
15% With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; tris-(dibenzylideneacetone)dipalladium(0); sodium t-butanolate; In o-xylene; at 140℃; for 24h;Schlenk technique; General procedure: In a Schlenk tube, a mixture of thiophene-based fused compound(0.5 mmol), aryl bromide 2 (1.5 mmol), NaOt-Bu (1.5mmol), Pd2(dba)3 (0.005 mmol), and SPhos (0.01 mmol) in oxylene(2.0 mL) was heated at 140 C for 24 h. The resulting mixture was poured into H2O and extracted with EtOAc threetimes. Combined organic layers were dried over Na2SO4 andconcentrated in vacuo. The residue was subjected to silica gelchromatography and/or GPC.
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