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[ CAS No. 94289-37-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 94289-37-9
Chemical Structure| 94289-37-9
Structure of 94289-37-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 94289-37-9 ]

CAS No. :94289-37-9 MDL No. :MFCD34596631
Formula : C14H16Cl2N4 Boiling Point : -
Linear Structure Formula :- InChI Key :MKTIUBJGFSOANX-UHFFFAOYSA-N
M.W : 311.21 Pubchem ID :154729216
Synonyms :

Calculated chemistry of [ 94289-37-9 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 4.0
Molar Refractivity : 88.34
TPSA : 99.74 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 3.53
Log Po/w (MLOGP) : 3.19
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 2.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.42
Solubility : 0.118 mg/ml ; 0.00038 mol/l
Class : Soluble
Log S (Ali) : -3.96
Solubility : 0.0341 mg/ml ; 0.00011 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.39
Solubility : 0.0127 mg/ml ; 0.0000407 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.82

Safety of [ 94289-37-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 94289-37-9 ]

* 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 [ 94289-37-9 ]

[ 94289-37-9 ] Synthesis Path-Downstream   1~2

  • 1
  • 4C16H36N(1+)*C29H16O8(4-) [ No CAS ]
  • [ 94289-37-9 ]
  • C29H20O8*2C14H14N4 [ No CAS ]
  • 2
  • [ 1591-30-6 ]
  • [ 94289-37-9 ]
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