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[ CAS No. 29872-58-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 29872-58-0
Chemical Structure| 29872-58-0
Chemical Structure| 29872-58-0
Structure of 29872-58-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 29872-58-0 ]

CAS No. :29872-58-0 MDL No. :MFCD27948944
Formula : C6HClN4 Boiling Point : -
Linear Structure Formula :- InChI Key :DVTARKWYEZUTDM-UHFFFAOYSA-N
M.W : 164.55 Pubchem ID :247578
Synonyms :

Calculated chemistry of [ 29872-58-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.47
TPSA : 73.36 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.09
Log Po/w (XLOGP3) : 1.27
Log Po/w (WLOGP) : 0.87
Log Po/w (MLOGP) : -1.02
Log Po/w (SILICOS-IT) : 1.46
Consensus Log Po/w : 0.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.06
Solubility : 1.42 mg/ml ; 0.00863 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.641 mg/ml ; 0.00389 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.43
Solubility : 0.609 mg/ml ; 0.0037 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 29872-58-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P304+P340-P305+P351+P338-P301+P312-P302+P352-P261 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 29872-58-0 ]

* 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 [ 29872-58-0 ]

[ 29872-58-0 ] Synthesis Path-Downstream   1~2

YieldReaction ConditionsOperation in experiment
4,6-Dimethylpyrimidin (IIIb), NaNO2, POCl3;
Pyrimidin XIId, POCl3;
  • 2
  • [ 96042-30-7 ]
  • [ 86-74-8 ]
  • [ 29872-58-0 ]
  • 2-(9H-carbazol-9-yl)pyrimidine-4,6-dicarbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
38.5% EXPERIMENTAL EXPERIMENTAL Synthesis of 2-(9H-carbazol-9-yl)pyrimidine-4,6-dicarbonitrile: 9H-carbazole (100 mg, 0.598 mmol) was dissolved in 0.5 mL DMF under Argon. sodium hydride (28.7 mg, 0.718 mmol) in 0.35 mL DMF was added dropwise to the solution and the mixture was stirred for 60 min. 2-chloropyrimidine-4,6-dicarbonitrile (197 mg, 1.196 mmol) dissolved in 3 mL DMF was added dropwise to the solution. The resulting solution was diluted with EtOAc, washed with NaHCO3, dried over Na2SO4, filtered and concentrated. The crude reaction mixture was purified by column chromatography at 0 to 30% DCM in hexanes to afford 2-(9H-carbazol-9-yl)pyrimidine-4,6-dicarbonitrile (68 mg, 0.230 mmol, 38.5% yield) as yellow solid.
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