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[ CAS No. 39098-97-0 ] {[proInfo.proName]}

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Chemical Structure| 39098-97-0
Chemical Structure| 39098-97-0
Structure of 39098-97-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 39098-97-0 ]

CAS No. :39098-97-0 MDL No. :MFCD00005456
Formula : C6H5ClOS Boiling Point : -
Linear Structure Formula :- InChI Key :AJYXPNIENRLELY-UHFFFAOYSA-N
M.W : 160.62 Pubchem ID :162362
Synonyms :

Calculated chemistry of [ 39098-97-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.09
TPSA : 45.31 ?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) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 1.1
Log Po/w (SILICOS-IT) : 3.33
Consensus Log Po/w : 2.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.718 mg/ml ; 0.00447 mol/l
Class : Soluble
Log S (Ali) : -2.54
Solubility : 0.467 mg/ml ; 0.00291 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.62
Solubility : 0.382 mg/ml ; 0.00238 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 39098-97-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 39098-97-0 ]

* 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 [ 39098-97-0 ]

[ 39098-97-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 39098-97-0 ]
  • [ 1351813-02-9 ]
  • 1-(6-bromo-5-nitro-1H-indazol-1-yl)-2-(thiophen-2-yl)ethan-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
61% With triethylamine; In 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran; at 0 - 20℃; General procedure: To 5-Nitroindazole derivative (0.2 g) in DCM (10 mL), mixture of triethylamine (1.1 equiv.) and benzoyl chloride or its derivative (1.1 equiv.) was slowly added and stirred at 0C 5-10 min and then stirred at room temperature for overnight. The reaction progress is monitored by the TLC. The reaction mass was extracted with dichloromethane (DCM) (3X10 mL) and organic layer was dried with MgSO4 and evaporated followed by the purification by column chromatography (EtOAc: Hexane = 1: 4 ~ 1: 6) to give corresponding N-benzoylindazole derivatives (6a-j).
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