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[ CAS No. 39809-25-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 39809-25-1
Chemical Structure| 39809-25-1
Structure of 39809-25-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 39809-25-1 ]

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Product Details of [ 39809-25-1 ]

CAS No. :39809-25-1 MDL No. :MFCD00866931
Formula : C10H15N5O3 Boiling Point : -
Linear Structure Formula :- InChI Key :JNTOCHDNEULJHD-UHFFFAOYSA-N
M.W : 253.26 Pubchem ID :135398748
Synonyms :
BRL 39123;VSA 671

Calculated chemistry of [ 39809-25-1 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.5
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 4.0
Molar Refractivity : 65.37
TPSA : 130.05 Ų

Pharmacokinetics

GI absorption : Low
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) : -8.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.48
Log Po/w (XLOGP3) : -1.58
Log Po/w (WLOGP) : -1.3
Log Po/w (MLOGP) : -0.81
Log Po/w (SILICOS-IT) : -0.22
Consensus Log Po/w : -0.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.45
Solubility : 88.9 mg/ml ; 0.351 mol/l
Class : Very soluble
Log S (Ali) : -0.64
Solubility : 57.7 mg/ml ; 0.228 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.41
Solubility : 9.81 mg/ml ; 0.0387 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.31

Safety of [ 39809-25-1 ]

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

Application In Synthesis of [ 39809-25-1 ]

* 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 [ 39809-25-1 ]
  • Downstream synthetic route of [ 39809-25-1 ]

[ 39809-25-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 39809-25-1 ]
  • [ 104227-87-4 ]
Reference: [1] Synthesis, 2004, # 12, p. 2026 - 2034
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