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[ CAS No. 50632-89-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50632-89-8
Chemical Structure| 50632-89-8
Structure of 50632-89-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 50632-89-8 ]

CAS No. :50632-89-8 MDL No. :MFCD00065278
Formula : C13H15N3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :AJHCSUXXECOXOY-LLVKDONJSA-N
M.W : 261.28 Pubchem ID :7091279
Synonyms :

Calculated chemistry of [ 50632-89-8 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.23
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 4.0
Molar Refractivity : 69.97
TPSA : 108.21 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) : -9.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.53
Log Po/w (XLOGP3) : -2.61
Log Po/w (WLOGP) : 0.24
Log Po/w (MLOGP) : -0.21
Log Po/w (SILICOS-IT) : 1.05
Consensus Log Po/w : -0.2

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.23
Solubility : 444.0 mg/ml ; 1.7 mol/l
Class : Highly soluble
Log S (Ali) : 0.88
Solubility : 2000.0 mg/ml ; 7.67 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -3.16
Solubility : 0.181 mg/ml ; 0.000692 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.4

Safety of [ 50632-89-8 ]

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

Application In Synthesis of [ 50632-89-8 ]

* 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 [ 50632-89-8 ]
  • Downstream synthetic route of [ 50632-89-8 ]

[ 50632-89-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 742100-62-5 ]
  • [ 50632-89-8 ]
Reference: [1] Journal of Biological Chemistry, 1953, vol. 202, p. 1,2
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