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[ CAS No. 861905-97-7 ] {[proInfo.proName]}

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Chemical Structure| 861905-97-7
Chemical Structure| 861905-97-7
Structure of 861905-97-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 861905-97-7 ]

CAS No. :861905-97-7 MDL No. :MFCD08277258
Formula : C6H9BClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RRPKICOTZKTBAG-UHFFFAOYSA-N
M.W : 173.41 Pubchem ID :46739024
Synonyms :

Calculated chemistry of [ 861905-97-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.99
TPSA : 53.35 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.96
Log Po/w (WLOGP) : -0.13
Log Po/w (MLOGP) : -0.66
Log Po/w (SILICOS-IT) : -0.77
Consensus Log Po/w : -0.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.86
Solubility : 2.41 mg/ml ; 0.0139 mol/l
Class : Very soluble
Log S (Ali) : -1.67
Solubility : 3.73 mg/ml ; 0.0215 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.27
Solubility : 9.25 mg/ml ; 0.0533 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 861905-97-7 ]

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

Application In Synthesis of [ 861905-97-7 ]

* 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 [ 861905-97-7 ]

[ 861905-97-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 861905-69-3 ]
  • [ 861905-97-7 ]
  • N-ethyl-3-fluoro-4-methyl-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-6-yl]benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydrogencarbonate In water; isopropyl alcohol at 150℃; for 0.25h; Microwave irradiation; 82 A mixture of (2-methyl-4-pyridinyl)boronic acid hydrochloride (20mg), 3-(3-bromo-1H-indazol-6-yl)-/V-ethyl-5-fluoro-4-methylbenzamide (Intermediate 55, 38mg), sodium hydrogen carbonate (1.5ml) and tetrakis(triphenylphosphine) palladium(O) (5mg) in isopropanol (1ml) in a sealed vessel was heated at 150°C in a microwave oven for 15min. The crude mixture was applied to an SCX cartridge (silica) and eluted with 10% aqueous ammonia (0.88) in methanol. The solvent was evaporated and the residue was purified by preparative HPLC to give the title compound (10.1mg).
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