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[ CAS No. 953092-76-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 953092-76-7
Chemical Structure| 953092-76-7
Chemical Structure| 953092-76-7
Structure of 953092-76-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 953092-76-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 953092-76-7 ]

SDS Specification
Alternatived Products of [ 953092-76-7 ]

Product Details of [ 953092-76-7 ]

CAS No. :953092-76-7 MDL No. :MFCD15071704
Formula : C6H5ClO3S Boiling Point : -
Linear Structure Formula :- InChI Key :SOMWGXAXPBZMDC-UHFFFAOYSA-N
M.W : 192.62 Pubchem ID :54706804
Synonyms :

Calculated chemistry of [ 953092-76-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.63
TPSA : 74.77 Ų

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) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 2.95
Log Po/w (WLOGP) : 1.89
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 2.56
Consensus Log Po/w : 2.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.154 mg/ml ; 0.0008 mol/l
Class : Soluble
Log S (Ali) : -4.18
Solubility : 0.0127 mg/ml ; 0.0000657 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -1.79
Solubility : 3.15 mg/ml ; 0.0163 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.59

Safety of [ 953092-76-7 ]

Signal Word: Class:
Precautionary Statements: UN#:
Hazard Statements: Packing Group:

Application In Synthesis of [ 953092-76-7 ]

* 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 [ 953092-76-7 ]

[ 953092-76-7 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 6478-73-5 ]
  • [ 953092-76-7 ]
  • [ 660870-08-6 ]
YieldReaction ConditionsOperation in experiment
65% With 1-methyl-1H-imidazole; sodium hydrogencarbonate; In dichloromethane; at 40℃; Step B - Methyl 5-(5;6-dichbro-1Mbenzimidazoi-1-yf)-3-hydroxy-2~ thiophenecarboxyiateTo a solution of 5,6-dichloro-1 No.-benzimidazoIe (1.26 g, 8.72 mmoi) and methyl 2-ch.oro-3-oxo-2,3-dihydro-2-thiorhohe?ecarboxy.afe (1.49 g, 7.73 mmoi) in DCM (34 mL) was added NaHCO3 (1.70 g, 20.2 mmof) and M methylfmidazole (0.830 g, 10.1 mmo.) and heated at 400C overnight, The reaction mixture was cooled to it and DCM and wafer were added. The layers were separated and the aqueous layer was extracted with DCM. The combined organic layers were dried over Na2SO4 and filtered. S'lca was added to the filtrate and the volstiies were evaporated under reduced pressure and the residue was purified by flash column chromatography (0 to 100% EtOAc:hexane) to afford 1.5 g (65%) of the title compound. 1H NMR (300 MHz, DMSO-£/6) delta 10,88 (s, 1H), 8.76 (s; 1H), S.10 (s, 1H), 7.99 (S1 IH), 7.17 (s, 1H), 3.79 (S, 3H). MS (ESI): 343 {M+Hf.
Reference： [1]Patent: WO2007/143456,2007,A2 .Location in patent: Page/Page column 234
  • 2
  • [ 953092-76-7 ]
  • 3-(((1R)-1-(2-chloro-3-(4-piperidinyloxy)phenyl)ethyl)oxy)-5-(5,6-dichloro-1H-benzimidazol-1-yl)-2-thiophenecarboxamide [ No CAS ]
Reference： [1]Patent: WO2007/143456,2007,A2
  • 3
  • [ 953092-76-7 ]
  • 3-(((1R)-1-(2-chloro-3-((1-methyl-4-piperidinyl)oxy)phenyl)ethyl)oxy)-5-(5,6-dichloro-1H-benzimidazol-1-yl)-2-thiophenecarboxamide [ No CAS ]
Reference： [1]Patent: WO2007/143456,2007,A2
  • 4
  • [ 953092-76-7 ]
  • C27H26Cl3N3O4S [ No CAS ]
Reference： [1]Patent: WO2007/143456,2007,A2
  • 5
  • [ 953092-76-7 ]
  • methyl 3-({(1R)-1-[2-chloro-3-(4-piperidinyloxy)phenyl]ethyl}oxy)-5-(5,6-dichloro-1H-benzimidazol-1-yl)-2-thiophenecarboxylate [ No CAS ]
Reference： [1]Patent: WO2007/143456,2007,A2
  • 6
  • [ 953092-76-7 ]
  • C31H32Cl3N3O6S [ No CAS ]
Reference： [1]Patent: WO2007/143456,2007,A2
  • 7
  • [ 953092-76-7 ]
  • [ 960001-06-3 ]
Reference： [1]Patent: WO2007/143456,2007,A2
  • 8
  • [ 953092-76-7 ]
  • C27H29Cl3N2O4SSi [ No CAS ]
Reference： [1]Patent: WO2007/143456,2007,A2

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