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[ CAS No. 73590-93-9 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 73590-93-9
Chemical Structure| 73590-93-9
Structure of 73590-93-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 73590-93-9 ]

CAS No. :73590-93-9 MDL No. :MFCD11112031
Formula : C8H11Cl2N Boiling Point : -
Linear Structure Formula :- InChI Key :KTCKCIHKYBTWLK-UHFFFAOYSA-N
M.W : 192.09 Pubchem ID :21273334
Synonyms :

Calculated chemistry of [ 73590-93-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.9
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.81
Log Po/w (WLOGP) : 3.09
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 3.21
Consensus Log Po/w : 2.24

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.14 mg/ml ; 0.000726 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.351 mg/ml ; 0.00183 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.81
Solubility : 0.0301 mg/ml ; 0.000157 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 73590-93-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 73590-93-9 ]

* 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 [ 73590-93-9 ]

[ 73590-93-9 ] Synthesis Path-Downstream   1~2

  • 1
  • 2-chloromethyl-3,5-dimethylpyridine hydrochloride [ No CAS ]
  • [ 10310-21-1 ]
  • [ 848695-25-0 ]
YieldReaction ConditionsOperation in experiment
77% Weigh the 2-amino-6-chloropurine 10mmol, anhydrous potassium carbonate 12mmol, measure 25mL DMSO into a 50mL round bottom flask, and raise the temperature in the oil bath to 48C.The reaction was stirred for 30 min; 11 mmol of 2-chloromethyl-3,5-dimethylpyridine hydrochloride was weighed and added to the above reaction solution in 3 portions at intervals of 30 min. After reaction at 48 C for 10 h, the temperature was set to 22 C and stirred for 2 h.After the reaction is completed, the reaction solution is suction-filtered, and the filtrate is retained; a mixed solution with a volume ratio of water:isopropanol = 1:1 is added to the filtrate, until the solution becomes turbid, and the solution is added dropwise. The solution is left in the refrigerator at rest overnight, and the filter is filtered. That is, the parent molecule BIIB021
  • 2
  • [ 889096-67-7 ]
  • [ 73590-93-9 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
75% With sodium hydroxide In dichloromethane; lithium hydroxide monohydrate at 0℃; for 120h;
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