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[ CAS No. 131002-09-0 ] {[proInfo.proName]}

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Chemical Structure| 131002-09-0
Chemical Structure| 131002-09-0
Structure of 131002-09-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 131002-09-0 ]

CAS No. :131002-09-0 MDL No. :MFCD07700290
Formula : C9H6ClNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :AVLGVJHAZWURPZ-UHFFFAOYSA-N
M.W : 179.60 Pubchem ID :21779697
Synonyms :

Calculated chemistry of [ 131002-09-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.58
TPSA : 32.86 ?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) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 2.22
Log Po/w (SILICOS-IT) : 3.22
Consensus Log Po/w : 2.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.281 mg/ml ; 0.00157 mol/l
Class : Soluble
Log S (Ali) : -2.28
Solubility : 0.953 mg/ml ; 0.00531 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.22
Solubility : 0.0108 mg/ml ; 0.00006 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 131002-09-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 131002-09-0 ]

* 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 [ 131002-09-0 ]

[ 131002-09-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 14135-38-7 ]
  • [ 131002-09-0 ]
  • 6-chloro-4-((2-fluorophenyl)thio)isoquinolin-1(2H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% With silver hexafluoroantimonate; In 1,2-dichloro-ethane; at 90℃; for 10h;High pressure; 6-chloroisoquinolin-1 (2Eta)-one (12 mmol), bis(2-fluorophenyl)disulfide (10 mmol), hexafluoroantimonic acid were sequentially added to a pressure-resistant reaction tube at room temperature. Silver (10 mmol) and dichloroethane (6 mL). The reaction mixture was then reacted at 90 C for 10 hours. The reaction was stopped, concentrated under reduced pressure to give a crude material, which was washed with a mixture of petroleum ether and ethyl acetate. 4-(2-Fluorophenylthio)-6-chloroisoquinolin-1 (2H)-one. Yield 70%;
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