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[ CAS No. 24867-26-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 24867-26-3
Chemical Structure| 24867-26-3
Chemical Structure| 24867-26-3
Structure of 24867-26-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 24867-26-3 ]

CAS No. :24867-26-3 MDL No. :MFCD04973589
Formula : C9H15N5 Boiling Point : -
Linear Structure Formula :- InChI Key :IPFIEHIRBSTAKA-UHFFFAOYSA-N
M.W : 193.25 Pubchem ID :606255
Synonyms :

Calculated chemistry of [ 24867-26-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 60.29
TPSA : 81.06 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 0.81
Log Po/w (WLOGP) : 0.27
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 0.05
Consensus Log Po/w : 0.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.8
Solubility : 3.07 mg/ml ; 0.0159 mol/l
Class : Very soluble
Log S (Ali) : -2.09
Solubility : 1.56 mg/ml ; 0.00805 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.66
Solubility : 4.21 mg/ml ; 0.0218 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.1

Safety of [ 24867-26-3 ]

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

Application In Synthesis of [ 24867-26-3 ]

* 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.

  • Upstream synthesis route of [ 24867-26-3 ]
  • Downstream synthetic route of [ 24867-26-3 ]

[ 24867-26-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 110-89-4 ]
  • [ 156-83-2 ]
  • [ 24867-26-3 ]
Reference: [1] Journal of Organic Chemistry, 1995, vol. 60, # 8, p. 2436 - 2442
[2] Journal of the American Chemical Society, 1950, vol. 72, p. 1914,1917
[3] Bioorganic and Medicinal Chemistry, 1998, vol. 6, # 7, p. 1057 - 1067
[4] Journal of Organic Chemistry, 2005, vol. 70, # 7, p. 2729 - 2738
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