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[ CAS No. 1427430-82-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1427430-82-7
Chemical Structure| 1427430-82-7
Chemical Structure| 1427430-82-7
Structure of 1427430-82-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1427430-82-7 ]

CAS No. :1427430-82-7 MDL No. :MFCD23705392
Formula : C8H7ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :KKQGRCQZEJUHAJ-UHFFFAOYSA-N
M.W : 166.61 Pubchem ID :83403349
Synonyms :

Calculated chemistry of [ 1427430-82-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.07
TPSA : 28.68 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) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 2.52
Log Po/w (MLOGP) : 2.04
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.137 mg/ml ; 0.000822 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.264 mg/ml ; 0.00159 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.91
Solubility : 0.0207 mg/ml ; 0.000124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 1427430-82-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1427430-82-7 ]

* 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 [ 1427430-82-7 ]

[ 1427430-82-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 286474-59-7 ]
  • 4‑chloro‑7‑methyl‑1H‑indazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
31.6% With hydrazine hydrate In dimethyl sulfoxide at 140℃; for 0.5h; 1B-3B (B) Synthesis of 4-chloro-7-methyl-1H-indazole: In a 3L four-necked flask674g of 6-chloro-2-fluoro-3-methylbenzaldehyde was dissolved in 2L of dimethyl sulfoxide, and 488.4g of hydrazine hydrate was added under mechanical stirring.Heated to 140 for 0.5h,The low-boiling solvent and water were separated, and then the temperature was raised to 140 ° C for 4-5 days. TLC analysis of the raw material reaction is complete, pour the reaction solution into 10L of water, stir, filter, wash, dissolve the filter cake in 10L of ethyl acetate, wash with water, dry over anhydrous sodium sulfate, evaporate the excess solvent, and beat with 500ml petroleum ether. 204.8 g of 4-chloro-7-methyl-1H-indazole solid was obtained by filtration and drying, and the yield was 31.6%.
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