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[ CAS No. 4336-70-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4336-70-3
Chemical Structure| 4336-70-3
Structure of 4336-70-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4336-70-3 ]

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Product Details of [ 4336-70-3 ]

CAS No. :4336-70-3 MDL No. :MFCD00031672
Formula : C20H17ClNP Boiling Point : -
Linear Structure Formula :- InChI Key :ARPLQAMUUDIHIT-UHFFFAOYSA-M
M.W : 337.78 Pubchem ID :197040
Synonyms :

Calculated chemistry of [ 4336-70-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.05
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 101.42
TPSA : 37.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.65
Log Po/w (XLOGP3) : 5.21
Log Po/w (WLOGP) : 0.51
Log Po/w (MLOGP) : 4.7
Log Po/w (SILICOS-IT) : 4.6
Consensus Log Po/w : 2.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.53
Solubility : 0.000993 mg/ml ; 0.00000294 mol/l
Class : Moderately soluble
Log S (Ali) : -5.74
Solubility : 0.000611 mg/ml ; 0.00000181 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.02
Solubility : 0.0000032 mg/ml ; 0.0000000095 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.38

Safety of [ 4336-70-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4336-70-3 ]

* 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 [ 4336-70-3 ]

[ 4336-70-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 4336-70-3 ]
  • [ 500293-29-8 ]
  • 4-[[4-[[4-(2-cyanoethenyl)-2,6-dimethylphenyl]amino]-2-pyrimidinyl]amino]benzonitrile [ No CAS ]
  • [ 500287-72-9 ]
YieldReaction ConditionsOperation in experiment
5%; 7% A mixture of (cyanomethyl)triphenylphosphonium chloride (0.0022 mol) and potassium tert.-butoxide (0.0022 mol) in THF (7 ml) was stirred at 5 C. for 30 minutes under N2 flow, then stirred at 5 C. for 30 minutes. A mixture of intermediate 13 (0.0015 mol) in THF (7 ml) was added. The mixture was stirred for 8 hours in darkness, poured out into H2O and extracted with CH2Cl2. The organic layer was separated, dried (MgSO4), filtered and the solvent was evaporated. The residue (1.4 g) was purified by column chromatography over silica gel (eluent: toluene/iPrOH/NH4OH 96/4/0.1; 15-40 mum). Two fractions (F1, F2) were collected and the solvent was evaporated. Yield: 0.165 g of F1 (E/Z=32/68) (30%) and 0.225 g of F2 (E/Z=0/10) (41%). F2 was crystallized from CH3CN/diethyl ether. Yield: 0.036 g of compound 1 (7%). F1 was purified by column chromatography over kromasyl (eluent: toluene/iPrOH 98/2; 5 mum). The pure fractions were collected and the solvent was evaporated. Yield: 0.029 g of compound 10 (5%).
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