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[ CAS No. 61985-25-9 ] {[proInfo.proName]}

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Chemical Structure| 61985-25-9
Chemical Structure| 61985-25-9
Structure of 61985-25-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 61985-25-9 ]

CAS No. :61985-25-9 MDL No. :MFCD09033077
Formula : C5H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :TUFOJIVMBHBZRQ-UHFFFAOYSA-N
M.W : 110.11 Pubchem ID :565600
Synonyms :

Calculated chemistry of [ 61985-25-9 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.78
TPSA : 45.75 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.83
Log Po/w (XLOGP3) : 0.08
Log Po/w (WLOGP) : 0.61
Log Po/w (MLOGP) : -1.03
Log Po/w (SILICOS-IT) : 1.26
Consensus Log Po/w : 0.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.97
Solubility : 11.8 mg/ml ; 0.107 mol/l
Class : Very soluble
Log S (Ali) : -0.59
Solubility : 28.0 mg/ml ; 0.254 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.51
Solubility : 3.42 mg/ml ; 0.031 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 61985-25-9 ]

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 [ 61985-25-9 ]

* 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.

  • Upstream synthesis route of [ 61985-25-9 ]
  • Downstream synthetic route of [ 61985-25-9 ]

[ 61985-25-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 100499-62-5 ]
  • [ 61985-25-9 ]
Reference: [1] Tetrahedron Letters, 1985, vol. 26, # 29, p. 3423 - 3426
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