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[ CAS No. 40253-47-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 40253-47-2
Chemical Structure| 40253-47-2
Structure of 40253-47-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 40253-47-2 ]

CAS No. :40253-47-2 MDL No. :MFCD10696752
Formula : C6H9N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :TXHKICGVVGEHBN-UHFFFAOYSA-N
M.W : 155.15 Pubchem ID :10464537
Synonyms :

Calculated chemistry of [ 40253-47-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.44
TPSA : 67.87 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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.05
Log Po/w (XLOGP3) : 0.94
Log Po/w (WLOGP) : 0.29
Log Po/w (MLOGP) : -0.04
Log Po/w (SILICOS-IT) : 1.06
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) : -1.53
Solubility : 4.55 mg/ml ; 0.0293 mol/l
Class : Very soluble
Log S (Ali) : -1.95
Solubility : 1.73 mg/ml ; 0.0112 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.72
Solubility : 2.98 mg/ml ; 0.0192 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 40253-47-2 ]

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

Application In Synthesis of [ 40253-47-2 ]

* 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 [ 40253-47-2 ]
  • Downstream synthetic route of [ 40253-47-2 ]

[ 40253-47-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 40253-46-1 ]
  • [ 40253-47-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2015, vol. 52, # 5, p. 1273 - 1277
  • 2
  • [ 107469-67-0 ]
  • [ 40253-47-2 ]
Reference: [1] Zeitschrift fuer Chemie (Stuttgart, Germany), 1986, vol. 26, # 6, p. 203 - 204
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