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[ CAS No. 108130-10-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 108130-10-5
Chemical Structure| 108130-10-5
Chemical Structure| 108130-10-5
Structure of 108130-10-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 108130-10-5 ]

CAS No. :108130-10-5 MDL No. :MFCD21604262
Formula : C9H9Cl2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IZRKHJUVHZLWLL-UHFFFAOYSA-N
M.W : 234.08 Pubchem ID :70700301
Synonyms :

Calculated chemistry of [ 108130-10-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.31
TPSA : 39.19 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) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 3.36
Log Po/w (WLOGP) : 2.87
Log Po/w (MLOGP) : 2.11
Log Po/w (SILICOS-IT) : 3.3
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.53
Solubility : 0.0695 mg/ml ; 0.000297 mol/l
Class : Soluble
Log S (Ali) : -3.86
Solubility : 0.0322 mg/ml ; 0.000138 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.13
Solubility : 0.0172 mg/ml ; 0.0000736 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 108130-10-5 ]

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 [ 108130-10-5 ]

* 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.

  • Upstream synthesis route of [ 108130-10-5 ]
  • Downstream synthetic route of [ 108130-10-5 ]

[ 108130-10-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 62774-90-7 ]
  • [ 75-03-6 ]
  • [ 108130-10-5 ]
YieldReaction ConditionsOperation in experiment
112 g
Stage #1: With potassium carbonate In N,N-dimethyl-formamide at 23℃; for 30 h;
Stage #2: at 23℃; for 18 h;
A mixture of 2,6-dichlor-4-methylpyridin-3-carboxylic acid (100 g, 485 mmol) and potassium carbonate (100 g, 728 mmol) in dimethylformamide (1.25 I) is stirred for 30 h at RT before ethyl iodide (59.5 ml, 728 mmol) is added and stirring is continued for 18 h. After completion of the reaction, water is added and the mixture is extracted with ethyl acetate (3x). The combined organic layers are washed with water (2x) and brine (1x), dried over magnesium sulphate and evaporated to dryness to yield 2,6-dichloro-4-methyl-pyridine-3-carboxylic acid ethyl ester (112 g), which was used without further purification.
Reference: [1] Patent: WO2013/156154, 2013, A1, . Location in patent: Page/Page column 49
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