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[ CAS No. 86129-63-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
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Chemical Structure| 86129-63-7
Chemical Structure| 86129-63-7
Structure of 86129-63-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 86129-63-7 ]

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Product Details of [ 86129-63-7 ]

CAS No. :86129-63-7 MDL No. :MFCD00173918
Formula : C9H9Cl2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZNFJVVLTQSOWJY-UHFFFAOYSA-N
M.W : 234.08 Pubchem ID :604813
Synonyms :

Calculated chemistry of [ 86129-63-7 ]      Expand+

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 ?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) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.48
Log Po/w (XLOGP3) : 3.06
Log Po/w (WLOGP) : 2.87
Log Po/w (MLOGP) : 2.11
Log Po/w (SILICOS-IT) : 3.3
Consensus Log Po/w : 2.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.34
Solubility : 0.107 mg/ml ; 0.000459 mol/l
Class : Soluble
Log S (Ali) : -3.55
Solubility : 0.066 mg/ml ; 0.000282 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 : 2.01

Safety of [ 86129-63-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H311-H331 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 86129-63-7 ]

* 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 [ 86129-63-7 ]

[ 86129-63-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 86129-63-7 ]
  • [ 56022-07-2 ]
YieldReaction ConditionsOperation in experiment
66% 2,4-dichloro-6-methylnicotinic acid A solution of commercially available (Maybridge) ethyl 2,4-dichloro-6-methylpyridine-3-carboxylate (1.0 g, 4.3 mmol) and NaOH (342 mg, 8.6 mmol) in water (1.7 mL) and MeOH (1.5 mL) was heated to 80 C. for 4 h. The mixture was acidified using 50% H2SO4 and filtered. The solid was washed with cold water and dried to give of 2,4-dichloro-6-methylpyridine-3-carboxylic acid (582 mg, 66%): LCMS RT: 0.70 min, MH+: 206.2.
With water; lithium hydroxide; In tetrahydrofuran; at 85℃; for 72h; (0728) [00272] Into a 250-mL round-bottom flask was added ethyl 2,4-dichloro-6-methylpyridine-3- carboxylate (3.00 g, 12,8 mmol ), THF (30 mL), and water (30 mL) followed by the portion-wise addition of LiOH (1.23 g, 51.3 mmol). The resulting solution was stirred for 3 days at 85 C and then concentrated in vacuo. The pH was adjusted to 3 with 4 N HC1 (aq) and the resulting (0729) 107 (0730) 144628010 vl precipitate was collected by filtration and dried in vacuo to afford 2,4-dichloro-6-methylnicotinic acid as a white solid (3.0 g), The material was used without further purification. LCMS (ESI, m/z): 206 |
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