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[ CAS No. 61892-95-3 ] {[proInfo.proName]}

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Chemical Structure| 61892-95-3
Chemical Structure| 61892-95-3
Structure of 61892-95-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 61892-95-3 ]

CAS No. :61892-95-3 MDL No. :MFCD11044903
Formula : C6H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :QYANNJBVADZUDN-UHFFFAOYSA-N
M.W : 124.14 Pubchem ID :580061
Synonyms :

Calculated chemistry of [ 61892-95-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.13
TPSA : 46.01 ?2

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) : -7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : -0.67
Log Po/w (WLOGP) : 0.13
Log Po/w (MLOGP) : -1.02
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 0.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.61
Solubility : 30.1 mg/ml ; 0.243 mol/l
Class : Very soluble
Log S (Ali) : 0.18
Solubility : 187.0 mg/ml ; 1.51 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.82
Solubility : 1.86 mg/ml ; 0.015 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 61892-95-3 ]

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 [ 61892-95-3 ]

* 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 [ 61892-95-3 ]

[ 61892-95-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 78-90-0 ]
  • [ 56-81-5 ]
  • [ 123-32-0 ]
  • [ 61892-95-3 ]
  • [ 108-50-9 ]
  • [ 77164-93-3 ]
Reference: [1] Chinese Chemical Letters, 2013, vol. 24, # 8, p. 751 - 754
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