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[ CAS No. 261951-68-2 ] {[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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Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 261951-68-2
Chemical Structure| 261951-68-2
Structure of 261951-68-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 261951-68-2 ]

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Product Details of [ 261951-68-2 ]

CAS No. :261951-68-2 MDL No. :MFCD01631490
Formula : C8H10FN Boiling Point : No data available
Linear Structure Formula :- InChI Key :PQXWYQZQCWWMDQ-UHFFFAOYSA-N
M.W : 139.17 Pubchem ID :2774599
Synonyms :

Calculated chemistry of [ 261951-68-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.04
TPSA : 26.02 ?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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 1.24
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 2.32
Consensus Log Po/w : 1.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.86
Solubility : 1.91 mg/ml ; 0.0137 mol/l
Class : Very soluble
Log S (Ali) : -1.38
Solubility : 5.74 mg/ml ; 0.0413 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.115 mg/ml ; 0.00083 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.01

Safety of [ 261951-68-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501 UN#:2735
Hazard Statements:H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 261951-68-2 ]

* 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 [ 261951-68-2 ]

[ 261951-68-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 261951-68-2 ]
  • [ 6345-43-3 ]
  • methyl 6-((4-fluoro-3-methylbenzyl)carbamoyl)pyrimidine-4-carboxylate [ No CAS ]
  • 2
  • [ 261951-68-2 ]
  • [ 6345-43-3 ]
  • [ 544678-85-5 ]
YieldReaction ConditionsOperation in experiment
87% In N,N-dimethyl-formamide; at 85℃; for 24h;Inert atmosphere; Microwave irradiation; To a thick walled glass vessel containing a stir bar and 23 mg (0.11 mmole) of commercially available <strong>[6345-43-3]dimethyl pyrimidine-4,6-dicarboxylate</strong> (obtained from Oakwood Products) (19) was added a large excess (0.25 ml) of commercially available 4-Fluoro-3-methyl-benzylamine (50) (obtained from Aldrich) and 0.5 ml of anhydrous dimethylformamide and mixture heated while stirring under closed nitrogen atmosphere at 85 C using microwave radiation (Biotage) for 24 hours. The volatile components of the reaction mixture were removed under reduced pressure to give a solid which was recrystallized from diethyl ether to give 0.42 grams (87%) of Pyrimidine-4,6-dicarboxylic acid bis-(4-fluoro-3-methyl-benzylamide) (51) as a white crystal solid. 1H NMR (300 MHz, CD3OD) delta 2.23 (s, 6H), 4.55 (s, 4H), 6.85-7.30 (m, 6H), 8.66 (s, 1H), 9.34 (s, 1H). LC-MS (M+H) 411.
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