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[ CAS No. 1493694-70-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1493694-70-4
Chemical Structure| 1493694-70-4
Structure of 1493694-70-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1493694-70-4 ]

CAS No. :1493694-70-4 MDL No. :MFCD27992060
Formula : C24H36N6O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HSYSSKFCQHXOBP-UHFFFAOYSA-N
M.W : 440.58 Pubchem ID :73211763
Synonyms :

Calculated chemistry of [ 1493694-70-4 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.62
Num. rotatable bonds : 9
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 131.35
TPSA : 95.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.14
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 2.38
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 2.96
Consensus Log Po/w : 2.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.01
Solubility : 0.0428 mg/ml ; 0.0000971 mol/l
Class : Moderately soluble
Log S (Ali) : -4.45
Solubility : 0.0156 mg/ml ; 0.0000354 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.61
Solubility : 0.000109 mg/ml ; 0.000000247 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.66

Safety of [ 1493694-70-4 ]

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

Application In Synthesis of [ 1493694-70-4 ]

* 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 [ 1493694-70-4 ]

[ 1493694-70-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 477593-21-8 ]
  • [ 1493694-70-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: N-ethyl-N,N-diisopropylamine / toluene / 12 h / 80 °C 2.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; copper(I) bromide; potassium carbonate / N,N-dimethyl-formamide; water / 0.5 h / 120 °C 3.1: hydrogenchloride / water / 0.5 h / 100 °C 3.2: 20 °C 3.3: 12 h / 20 °C
  • 2
  • [ 1493697-12-3 ]
  • [ 1493694-70-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; copper(I) bromide; potassium carbonate / N,N-dimethyl-formamide; water / 0.5 h / 120 °C 2.1: hydrogenchloride / water / 0.5 h / 100 °C 2.2: 20 °C 2.3: 12 h / 20 °C
  • 3
  • [ 27489-62-9 ]
  • [ 1493694-70-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: N-ethyl-N,N-diisopropylamine / isopropyl alcohol / 12 h / 20 °C 2.1: N-ethyl-N,N-diisopropylamine / toluene / 12 h / 80 °C 3.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; copper(I) bromide; potassium carbonate / N,N-dimethyl-formamide; water / 0.5 h / 120 °C 4.1: hydrogenchloride / water / 0.5 h / 100 °C 4.2: 20 °C 4.3: 12 h / 20 °C
  • 4
  • [ CAS Unavailable ]
  • [ 1493697-34-9 ]
  • [ 1493694-70-4 ]
YieldReaction ConditionsOperation in experiment
68% Stage #1: 4-((5-(5-(1,3-dioxolan-2-yl)pyridin-2-yl)-2-(butylamino)pyrimidin-4-yl)amino)cyclohexanol With hydrogenchloride In water at 100℃; for 0.5h; Stage #2: morpholine With sodium tris(acetoxy)borohydride In dichloromethane at 20℃; Stage #3: With hydrogenchloride In methanol at 20℃; for 12h;
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