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[ CAS No. 831-81-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 831-81-2
Chemical Structure| 831-81-2
Structure of 831-81-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 831-81-2 ]

CAS No. :831-81-2 MDL No. :MFCD00094070
Formula : C13H11Cl Boiling Point : -
Linear Structure Formula :C6H5CH2C6H4Cl InChI Key :NPOGRKGIBGKRNI-UHFFFAOYSA-N
M.W : 202.68 Pubchem ID :13253
Synonyms :

Calculated chemistry of [ 831-81-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.91
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -4.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.72
Log Po/w (XLOGP3) : 4.45
Log Po/w (WLOGP) : 3.93
Log Po/w (MLOGP) : 4.68
Log Po/w (SILICOS-IT) : 4.54
Consensus Log Po/w : 4.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.4
Solubility : 0.00802 mg/ml ; 0.0000396 mol/l
Class : Moderately soluble
Log S (Ali) : -4.17
Solubility : 0.0137 mg/ml ; 0.0000678 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.94
Solubility : 0.000233 mg/ml ; 0.00000115 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.49

Safety of [ 831-81-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 831-81-2 ]

* 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 [ 831-81-2 ]

[ 831-81-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1679-18-1 ]
  • [ 5350-41-4 ]
  • [ 831-81-2 ]
YieldReaction ConditionsOperation in experiment
69% With potassium phosphate; palladium diacetate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In tetrahydrofuran; at 50℃; for 14h;Sealed tube; Inert atmosphere; General procedure: The desired amount of substrate, boronic acid (3 equiv), base (3equiv), Pd(OAc)2 (2.5 molpercent) and ligand (5 molpercent) were weighed out as solids, the vial was sealed and purged with argon, then solvent was added and the vial was purged again. The reactions were run for 14 h at the specified temperature. The crude material was filtered through a pad of Celite and washed three times with CHCl3. The solvent was removed under reduced pressure, an internal standard was added and the reaction was analysed by 1H NMR spectroscopy. For purification, the analysed mixture was concentrated, the product extracted with Et2O and filtered through anhydrous MgSO4 and further purified by flash column chromatography.
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